MMsINC Database Search


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MMsINC code: MMs01686303

Type: Neutral
Formula: C₁₂H₁₁F₃N₂O

SMILES:

FC(F)(F)CNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11F3N2O/c13-12(14,15)7-17-11(18)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,16H,5,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7759 kcal/mol

Physical Properties
Molecular Weight: 256.227 g/mol	logS: -2.96537	SlogP: 2.80877	Reactive groups: 0

Topological Properties
Globularity: 0.065238	Sterimol/B1: 2.54783	Sterimol/B2: 3.1034	Sterimol/B3: 3.29325
Sterimol/B4: 6.68522	Sterimol/L: 13.9838

Surface and Volume Properties
Accessible surface: 458.572	Positive charged surface: 224.448	Negative charged surface: 230.514	Volume: 215.625
Hydrophobic surface: 262.568	Hydrophilic surface: 196.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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.