MMsINC Database Search


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MMsINC code: MMs00870040

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

o1c2c(nc1-c1cccnc1)cccc2

InChI:

InChI=1/C12H8N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3268 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -3.44241	SlogP: 2.8898	Reactive groups: 0

Topological Properties
Globularity: 4.75845e-07	Sterimol/B1: 2.09719	Sterimol/B2: 2.10234	Sterimol/B3: 3.30193
Sterimol/B4: 4.60965	Sterimol/L: 13.6735

Surface and Volume Properties
Accessible surface: 398.513	Positive charged surface: 248.509	Negative charged surface: 150.004	Volume: 186.875
Hydrophobic surface: 343.644	Hydrophilic surface: 54.869

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.