MMsINC Database Search


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MMsINC code: MMs00518481

Type: Neutral
Formula: C₁₇H₁₄F₆N₂O₂

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1cc(C)c(NC(=O)c2cccnc2)c(c1)C

InChI:

InChI=1/C17H14F6N2O2/c1-9-6-12(15(27,16(18,19)20)17(21,22)23)7-10(2)13(9)25-14(26)11-4-3-5-24-8-11/h3-8,27H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.427 kcal/mol

Physical Properties
Molecular Weight: 392.299 g/mol	logS: -4.35467	SlogP: 5.41424	Reactive groups: 0

Topological Properties
Globularity: 0.0640831	Sterimol/B1: 2.06678	Sterimol/B2: 3.73845	Sterimol/B3: 3.82901
Sterimol/B4: 6.98747	Sterimol/L: 16.6693

Surface and Volume Properties
Accessible surface: 553.805	Positive charged surface: 257.505	Negative charged surface: 296.3	Volume: 305.75
Hydrophobic surface: 319.263	Hydrophilic surface: 234.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.