MMsINC Database Search


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MMsINC code: MMs00272129

Type: Neutral
Formula: C₁₂H₈F₃NO

SMILES:

FC(F)(F)C(=O)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C12H8F3NO/c13-12(14,15)11(17)7-9-6-5-8-3-1-2-4-10(8)16-9/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1668 kcal/mol

Physical Properties
Molecular Weight: 239.196 g/mol	logS: -3.57571	SlogP: 3.32857	Reactive groups: 1

Topological Properties
Globularity: 0.038609	Sterimol/B1: 2.72205	Sterimol/B2: 3.27892	Sterimol/B3: 3.68976
Sterimol/B4: 4.76836	Sterimol/L: 13.0948

Surface and Volume Properties
Accessible surface: 419.997	Positive charged surface: 174.221	Negative charged surface: 240.24	Volume: 198.625
Hydrophobic surface: 268.809	Hydrophilic surface: 151.188

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.