MMsINC Database Search


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MMsINC code: MMs02703316

Type: Neutral
Formula: C₁₇H₁₂F₃N

SMILES:

FC(F)(F)c1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C17H12F3N/c1-12-2-6-14(7-3-12)15(11-21)10-13-4-8-16(9-5-13)17(18,19)20/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1567 kcal/mol

Physical Properties
Molecular Weight: 287.284 g/mol	logS: -5.54959	SlogP: 5.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0553878	Sterimol/B1: 3.41172	Sterimol/B2: 3.58971	Sterimol/B3: 3.80665
Sterimol/B4: 4.96409	Sterimol/L: 16.2856

Surface and Volume Properties
Accessible surface: 513.539	Positive charged surface: 222.586	Negative charged surface: 290.954	Volume: 263
Hydrophobic surface: 354.241	Hydrophilic surface: 159.298

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.