MMsINC Database Search


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MMsINC code: MMs02244288

Type: Neutral
Formula: C₈H₆N₄O

SMILES:

ON=Nc1nc2ncccc2cc1

InChI:

InChI=1/C8H6N4O/c13-12-11-7-4-3-6-2-1-5-9-8(6)10-7/h1-5H,(H,9,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2625 kcal/mol

Physical Properties
Molecular Weight: 174.163 g/mol	logS: -2.52555	SlogP: 2.1027	Reactive groups: 0

Topological Properties
Globularity: 1.03792e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 3.61421
Sterimol/B4: 4.81336	Sterimol/L: 12.4701

Surface and Volume Properties
Accessible surface: 359.008	Positive charged surface: 187.618	Negative charged surface: 165.854	Volume: 155.5
Hydrophobic surface: 243.113	Hydrophilic surface: 115.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.