MMsINC Database Search


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MMsINC code: MMs02733943

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

Oc1cc(ccc1)-c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7919 kcal/mol

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

Topological Properties
Globularity: 0.00287803	Sterimol/B1: 2.17506	Sterimol/B2: 2.18945	Sterimol/B3: 2.45627
Sterimol/B4: 5.29205	Sterimol/L: 14.0746

Surface and Volume Properties
Accessible surface: 407.45	Positive charged surface: 194.117	Negative charged surface: 202.262	Volume: 196
Hydrophobic surface: 276.938	Hydrophilic surface: 130.512

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.