MMsINC Database Search


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MMsINC code: MMs00055596

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

O=Cc1ccc(cc1)-c1ccncc1

InChI:

InChI=1/C12H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8245 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.55923	SlogP: 2.5611	Reactive groups: 1

Topological Properties
Globularity: 8.14511e-07	Sterimol/B1: 2.09867	Sterimol/B2: 2.10211	Sterimol/B3: 2.42307
Sterimol/B4: 4.86058	Sterimol/L: 12.6888

Surface and Volume Properties
Accessible surface: 377.892	Positive charged surface: 225.32	Negative charged surface: 141.501	Volume: 183.875
Hydrophobic surface: 300.27	Hydrophilic surface: 77.622

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.