MMsINC Database Search


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MMsINC code: MMs00486119

Type: Neutral
Formula: C₁₂H₁₂F₆N₂O

SMILES:

FC(F)(F)C(NCc1ccccc1)(NC(=O)C)C(F)(F)F

InChI:

InChI=1/C12H12F6N2O/c1-8(21)20-10(11(13,14)15,12(16,17)18)19-7-9-5-3-2-4-6-9/h2-6,19H,7H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.997 kcal/mol

Physical Properties
Molecular Weight: 314.229 g/mol	logS: -3.52725	SlogP: 3.8394	Reactive groups: 0

Topological Properties
Globularity: 0.183077	Sterimol/B1: 2.20331	Sterimol/B2: 3.36552	Sterimol/B3: 4.13122
Sterimol/B4: 6.86596	Sterimol/L: 13.0761

Surface and Volume Properties
Accessible surface: 470.698	Positive charged surface: 201.855	Negative charged surface: 268.843	Volume: 239.125
Hydrophobic surface: 279.569	Hydrophilic surface: 191.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.