MMsINC Database Search


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MMsINC code: MMs02733942

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

Oc1cc(ccc1)-c1cc(ccc1)C#N

InChI:

InChI=1/C13H9NO/c14-9-10-3-1-4-11(7-10)12-5-2-6-13(15)8-12/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4123 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.80024	SlogP: 2.93088	Reactive groups: 0

Topological Properties
Globularity: 0.0031985	Sterimol/B1: 2.17016	Sterimol/B2: 2.19836	Sterimol/B3: 2.51234
Sterimol/B4: 6.19542	Sterimol/L: 12.668

Surface and Volume Properties
Accessible surface: 405.421	Positive charged surface: 191.568	Negative charged surface: 202.782	Volume: 196.375
Hydrophobic surface: 275.211	Hydrophilic surface: 130.21

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.