MMsINC Database Search


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MMsINC code: MMs00019469

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5952 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.55409	SlogP: 3.40368	Reactive groups: 0

Topological Properties
Globularity: 0.0756409	Sterimol/B1: 3.61177	Sterimol/B2: 3.61666	Sterimol/B3: 3.62455
Sterimol/B4: 3.88865	Sterimol/L: 16.065

Surface and Volume Properties
Accessible surface: 450.404	Positive charged surface: 235.991	Negative charged surface: 214.414	Volume: 215.375
Hydrophobic surface: 362.029	Hydrophilic surface: 88.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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.