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MMsINC code: MMs02106095

Type: Neutral
Formula: C₁₇H₁₂F₆N₂O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)\C=C(/O)\Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C17H12F6N2O2/c18-16(19,20)10-5-1-3-7-12(10)24-14(26)9-15(27)25-13-8-4-2-6-11(13)17(21,22)23/h1-9,24,26H,(H,25,27)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9819 kcal/mol

Physical Properties
Molecular Weight: 390.283 g/mol	logS: -5.52673	SlogP: 5.7972	Reactive groups: 0

Topological Properties
Globularity: 0.022722	Sterimol/B1: 3.15104	Sterimol/B2: 3.16061	Sterimol/B3: 3.33054
Sterimol/B4: 5.67107	Sterimol/L: 16.8283

Surface and Volume Properties
Accessible surface: 566.148	Positive charged surface: 214.059	Negative charged surface: 352.089	Volume: 299.75
Hydrophobic surface: 324.809	Hydrophilic surface: 241.339

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02106096
KEYORGANICS-ZINC01400398