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IBS-ZINC00394716

MMsINC code: MMs01735671

Type: Tautomer
Formula: C₈H₆N₄

SMILES:

[nH]1c2c(nc1NC#N)cccc2

InChI:

InChI=1/C8H6N4/c9-5-10-8-11-6-3-1-2-4-7(6)12-8/h1-4H,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.45863 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.164 g/mol	logS: -2.63611	SlogP: 1.45588	Reactive groups: 0

Topological Properties
Globularity: 1.36608e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09852	Sterimol/B3: 3.07692
Sterimol/B4: 4.7864	Sterimol/L: 11.913

Surface and Volume Properties
Accessible surface: 347.84	Positive charged surface: 191.018	Negative charged surface: 156.822	Volume: 150.625
Hydrophobic surface: 176.173	Hydrophilic surface: 171.667

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01735670
IBS-ZINC00394716