MMsINC Database Search


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MMsINC code: MMs00088145

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C(Nc1ccccc1)c1ccncc1

InChI:

InChI=1/C12H10N2O/c15-12(10-6-8-13-9-7-10)14-11-4-2-1-3-5-11/h1-9H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7576 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.09673	SlogP: 2.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0165355	Sterimol/B1: 2.42248	Sterimol/B2: 2.62985	Sterimol/B3: 3.47646
Sterimol/B4: 3.97596	Sterimol/L: 13.5267

Surface and Volume Properties
Accessible surface: 406.283	Positive charged surface: 252.239	Negative charged surface: 154.044	Volume: 193
Hydrophobic surface: 352.187	Hydrophilic surface: 54.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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.