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3DMET: B00175
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| Entry |
B00175 |
| Name |
Creatinine; 1-Methylglycocyamidine |
| Formula |
C4H7N3O |
| Weight |
113.059 |
| Canonical SMILES |
CN1CC(=O)[NH2]=C1N |
| InChI |
1/C4H8N3O/c1-7-2-3(8)6-4(7)5/h6H,2,5H2,1H3 |
| CASRN® |
60-27-5 |
| COMPOUND |
C00791 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
113.12
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| LogP(o/w) |
-0.394
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| SlogP |
-1.2269
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| LogS |
-0.23525
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| SMR |
2.92594
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| TPSA (A2) |
58.69
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| Number of rings |
1
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| Number of atoms |
15
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| Chiral atoms |
0
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| H-bond acceptor |
2
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| H-bond donor |
1
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
8
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| Number of bonds |
15
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| Single bonds |
13
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| Rotatable single bonds |
0
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
102.375
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| ASA (A2) |
270.699
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| VSA (A2) |
131.646
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| Density |
1.10496
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.169419
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| Potential energy (kcal/mol) |
41.2725
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| angle bend energy |
18.7378
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| electrostatic energy |
-36.0815
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| non-bond energy |
-31.9541
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| out-of-plane energy |
35.8071
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| solvation energy |
-15.7363
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| bond stretch-bend energy |
-2.05553
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| torsion energy |
11.3577
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| Van del Waals energy |
4.12745
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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