MMsINC Database Search


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MMsINC code: MMs00710097

Type: Neutral
Formula: C₁₂H₁₂F₆N₂O

SMILES:

FC(F)(F)C(NC(=O)NC(C)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C12H12F6N2O/c1-7(8-5-3-2-4-6-8)19-10(21)20-9(11(13,14)15)12(16,17)18/h2-7,9H,1H3,(H2,19,20,21)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4973 kcal/mol

Physical Properties
Molecular Weight: 314.229 g/mol	logS: -3.86542	SlogP: 4.4753	Reactive groups: 1

Topological Properties
Globularity: 0.0876557	Sterimol/B1: 2.14945	Sterimol/B2: 2.49445	Sterimol/B3: 4.16197
Sterimol/B4: 6.03594	Sterimol/L: 14.4103

Surface and Volume Properties
Accessible surface: 485.322	Positive charged surface: 194.216	Negative charged surface: 291.106	Volume: 241
Hydrophobic surface: 242.073	Hydrophilic surface: 243.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.