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IBS-ZINC01292330

MMsINC code: MMs01766081

Type: Tautomer
Formula: C₈H₆N₄

SMILES:

[nH]1c2c(nc1)cc1nc[nH]c1c2

InChI:

InChI=1/C8H6N4/c1-5-7(11-3-9-5)2-8-6(1)10-4-12-8/h1-4H,(H,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.884 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.164 g/mol	logS: -2.22428	SlogP: 1.4392	Reactive groups: 0

Topological Properties
Globularity: 1.60876e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 2.56451
Sterimol/B4: 5.36799	Sterimol/L: 11.6834

Surface and Volume Properties
Accessible surface: 327.081	Positive charged surface: 232.974	Negative charged surface: 94.1063	Volume: 144.125
Hydrophobic surface: 218.381	Hydrophilic surface: 108.7

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs01766080
IBS-ZINC01292330