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MMsINC code: MMs01094476

Type: Tautomer
Formula: C₇H₇N₇

SMILES:

[nH]1nnnc1N\N=C\c1ccncc1

InChI:

InChI=1/C7H7N7/c1-3-8-4-2-6(1)5-9-10-7-11-13-14-12-7/h1-5H,(H2,10,11,12,13,14)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.553 kcal/mol

Physical Properties
Molecular Weight: 189.182 g/mol	logS: -0.30109	SlogP: 0.0407	Reactive groups: 0

Topological Properties
Globularity: 4.36939e-07	Sterimol/B1: 2.09783	Sterimol/B2: 2.09923	Sterimol/B3: 2.56205
Sterimol/B4: 5.27478	Sterimol/L: 13.5802

Surface and Volume Properties
Accessible surface: 382.575	Positive charged surface: 236.432	Negative charged surface: 112.151	Volume: 167.25
Hydrophobic surface: 212.827	Hydrophilic surface: 169.748

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01094474
CHEMSTAR-ZINC04065884