MMsINC Database Search


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MMsINC code: MMs02703261

Type: Neutral
Formula: C₁₆H₁₂FN

SMILES:

Fc1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C16H12FN/c1-12-2-6-14(7-3-12)15(11-18)10-13-4-8-16(17)9-5-13/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9542 kcal/mol

Physical Properties
Molecular Weight: 237.277 g/mol	logS: -4.78802	SlogP: 4.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0678577	Sterimol/B1: 3.42326	Sterimol/B2: 3.51009	Sterimol/B3: 3.77134
Sterimol/B4: 5.02668	Sterimol/L: 15.5282

Surface and Volume Properties
Accessible surface: 473.526	Positive charged surface: 242.351	Negative charged surface: 231.176	Volume: 239
Hydrophobic surface: 418.12	Hydrophilic surface: 55.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.