MMsINC Database Search


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MMsINC code: MMs01085112

Type: Neutral
Formula: C₈H₆N₂O

SMILES:

Oc1cc2c(ncnc2)cc1

InChI:

InChI=1/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1582 kcal/mol

Physical Properties
Molecular Weight: 146.149 g/mol	logS: -1.77247	SlogP: 1.3354	Reactive groups: 0

Topological Properties
Globularity: 0.00750316	Sterimol/B1: 2.13801	Sterimol/B2: 2.26618	Sterimol/B3: 3.08413
Sterimol/B4: 5.12445	Sterimol/L: 10.3593

Surface and Volume Properties
Accessible surface: 311.309	Positive charged surface: 204.219	Negative charged surface: 101.554	Volume: 136
Hydrophobic surface: 188.484	Hydrophilic surface: 122.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.