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NCID-ZINC01565269

MMsINC code: MMs02226863

Type: Tautomer
Formula: C₇H₈N₃+

SMILES:

[nH+]1ccc2[nH]ccc2c1N

InChI:

InChI=1/C7H7N3/c8-7-5-1-3-9-6(5)2-4-10-7/h1-4,9H,(H2,8,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7549 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.162 g/mol	logS: -0.42439	SlogP: 0.5642	Reactive groups: 0

Topological Properties
Globularity: 1.55504e-08	Sterimol/B1: 2.09725	Sterimol/B2: 2.09727	Sterimol/B3: 2.56332
Sterimol/B4: 5.85725	Sterimol/L: 9.18668

Surface and Volume Properties
Accessible surface: 307.478	Positive charged surface: 214.55	Negative charged surface: 87.2886	Volume: 133.625
Hydrophobic surface: 138.939	Hydrophilic surface: 168.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02226862
NCID-ZINC01565269