3DMET: B00175

Universal description

 
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
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 113.12
LogP(o/w) -0.394
SlogP -1.2269
LogS -0.23525
SMR 2.92594
TPSA (A2) 58.69
Number of rings 1
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 15
   Single bonds 13
   Rotatable single bonds 0
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 102.375
ASA (A2) 270.699
VSA (A2) 131.646
Density 1.10496
Diameter 4
Dipole (debye) 0
Globularity 0.169419
Potential energy (kcal/mol) 41.2725
   angle bend energy 18.7378
   electrostatic energy -36.0815
   non-bond energy -31.9541
   out-of-plane energy 35.8071
   solvation energy -15.7363
   bond stretch-bend energy -2.05553
   torsion energy 11.3577
   Van del Waals energy 4.12745

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry