MMsINC Database Search


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MMsINC code: MMs00052776

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

o1c(ccc1C)-c1ccc(cc1)C#N

InChI:

InChI=1/C12H9NO/c1-9-2-7-12(14-9)11-5-3-10(8-13)4-6-11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9038 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -4.04303	SlogP: 3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.00690523	Sterimol/B1: 2.10105	Sterimol/B2: 2.51226	Sterimol/B3: 2.90092
Sterimol/B4: 4.87745	Sterimol/L: 14.3969

Surface and Volume Properties
Accessible surface: 401.21	Positive charged surface: 207.148	Negative charged surface: 194.062	Volume: 187.5
Hydrophobic surface: 317.058	Hydrophilic surface: 84.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.