MMsINC Database Search


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MMsINC code: MMs00579222

Type: Neutral
Formula: C₁₅H₁₂F₆N₂O₃

SMILES:

FC(F)(F)C(NC(=O)C(F)(F)F)(C(OC)=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H12F6N2O3/c1-7-10(8-5-3-4-6-9(8)22-7)13(12(25)26-2,15(19,20)21)23-11(24)14(16,17)18/h3-6,22H,1-2H3,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.325 kcal/mol

Physical Properties
Molecular Weight: 382.26 g/mol	logS: -4.70845	SlogP: 4.23672	Reactive groups: 1

Topological Properties
Globularity: 0.163284	Sterimol/B1: 2.52409	Sterimol/B2: 3.34562	Sterimol/B3: 4.63533
Sterimol/B4: 8.3474	Sterimol/L: 14.0711

Surface and Volume Properties
Accessible surface: 514.812	Positive charged surface: 221.474	Negative charged surface: 290.266	Volume: 283.625
Hydrophobic surface: 280.387	Hydrophilic surface: 234.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.