MMsINC Database Search


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MMsINC code: MMs00047617

Type: Neutral
Formula: C₈H₆N₂O

SMILES:

o1cncc1-c1cccnc1

InChI:

InChI=1/C8H6N2O/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4421 kcal/mol

Physical Properties
Molecular Weight: 146.149 g/mol	logS: -1.33645	SlogP: 1.7366	Reactive groups: 0

Topological Properties
Globularity: 5.14045e-07	Sterimol/B1: 2.09712	Sterimol/B2: 2.09891	Sterimol/B3: 2.58327
Sterimol/B4: 4.67314	Sterimol/L: 11.1191

Surface and Volume Properties
Accessible surface: 319.461	Positive charged surface: 239.252	Negative charged surface: 80.2094	Volume: 141.5
Hydrophobic surface: 234.954	Hydrophilic surface: 84.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.