MMsINC Database Search


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MMsINC code: MMs03144495

Type: Neutral
Formula: C₁₂H₉F₃N₂O

SMILES:

FC(F)(F)C=1N=C(NC(=O)C=1)c1cc(ccc1)C

InChI:

InChI=1/C12H9F3N2O/c1-7-3-2-4-8(5-7)11-16-9(12(13,14)15)6-10(18)17-11/h2-6H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6832 kcal/mol

Physical Properties
Molecular Weight: 254.211 g/mol	logS: -4.29021	SlogP: 2.73752	Reactive groups: 0

Topological Properties
Globularity: 0.0174244	Sterimol/B1: 2.29599	Sterimol/B2: 2.63744	Sterimol/B3: 2.63888
Sterimol/B4: 6.43529	Sterimol/L: 12.3552

Surface and Volume Properties
Accessible surface: 434.501	Positive charged surface: 181.591	Negative charged surface: 252.91	Volume: 210.625
Hydrophobic surface: 249.969	Hydrophilic surface: 184.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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.