MMsINC Database Search


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MMsINC code: MMs00485490

Type: Neutral
Formula: C₁₅H₉F₃N₂O

SMILES:

FC(F)(F)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C15H9F3N2O/c16-15(17,18)14-19-12-9-5-4-8-11(12)13(21)20(14)10-6-2-1-3-7-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6973 kcal/mol

Physical Properties
Molecular Weight: 290.244 g/mol	logS: -4.99231	SlogP: 4.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0891836	Sterimol/B1: 3.41358	Sterimol/B2: 3.61356	Sterimol/B3: 3.6297
Sterimol/B4: 5.91446	Sterimol/L: 14.1539

Surface and Volume Properties
Accessible surface: 456.138	Positive charged surface: 213.388	Negative charged surface: 242.75	Volume: 241.25
Hydrophobic surface: 330.051	Hydrophilic surface: 126.087

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.