3DMET: B00175

Universal description

 
Entry B00175
Name creatinine; 1-methylglycocyamidine
Formula C4H7N3O
Weight 113.118
Canonical SMILES CN1CC(=O)NC1=N
InChI 1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
KEGG C00791
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 113.12
LogP(o/w) -0.639
SlogP -1.01723
LogS -0.23525
SMR 2.84994
TPSA (A2) 56.19
Number of rings 1
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   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) 105
ASA (A2) 272.265
VSA (A2) 132.135
Density 1.07733
Diameter 4
Dipole (debye) 1.02722
Globularity 0.0794511
Potential energy (kcal/mol) -22.1635
   angle bend energy 11.0219
   electrostatic energy -38.4282
   non-bond energy -36.8096
   out-of-plane energy 0.000137251
   solvation energy -16.2109
   bond stretch-bend energy -0.322511
   torsion energy 3.17722
   Van del Waals energy 1.61863