MMsINC Database Search


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MMsINC code: MMs02791288

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

OCc1ccccc1-c1cc(ccc1)C#N

InChI:

InChI=1/C14H11NO/c15-9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-16/h1-8,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7148 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.93321	SlogP: 2.98398	Reactive groups: 0

Topological Properties
Globularity: 0.0928518	Sterimol/B1: 2.97547	Sterimol/B2: 3.44277	Sterimol/B3: 3.61109
Sterimol/B4: 6.04345	Sterimol/L: 12.6324

Surface and Volume Properties
Accessible surface: 430.925	Positive charged surface: 234.184	Negative charged surface: 192.558	Volume: 212.625
Hydrophobic surface: 297.7	Hydrophilic surface: 133.225

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.