MMsINC Database Search


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MMsINC code: MMs02791628

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

OCc1ccccc1-c1ccc(cc1)C#N

InChI:

InChI=1/C14H11NO/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(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)=63.3437 kcal/mol

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

Topological Properties
Globularity: 0.0670498	Sterimol/B1: 2.79316	Sterimol/B2: 2.94274	Sterimol/B3: 3.55055
Sterimol/B4: 5.90858	Sterimol/L: 14.0426

Surface and Volume Properties
Accessible surface: 431.313	Positive charged surface: 233.957	Negative charged surface: 193.172	Volume: 214.375
Hydrophobic surface: 297.138	Hydrophilic surface: 134.175

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.