MMsINC Database Search


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MMsINC code: MMs02647009

Type: Neutral
Formula: C₁₂H₁₂FN

SMILES:

Fc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C12H12FN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9786 kcal/mol

Physical Properties
Molecular Weight: 189.233 g/mol	logS: -3.05857	SlogP: 3.18574	Reactive groups: 0

Topological Properties
Globularity: 0.0432168	Sterimol/B1: 2.94131	Sterimol/B2: 2.95009	Sterimol/B3: 3.75272
Sterimol/B4: 4.17667	Sterimol/L: 11.9299

Surface and Volume Properties
Accessible surface: 380.785	Positive charged surface: 249.028	Negative charged surface: 125.945	Volume: 185.625
Hydrophobic surface: 351.481	Hydrophilic surface: 29.304

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