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MMsINC code: MMs02188229

Type: Neutral
Formula: C₁₇H₁₆F₆N₂O

SMILES:

FC(F)(F)c1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F

InChI:

InChI=1/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9206 kcal/mol

Physical Properties
Molecular Weight: 378.316 g/mol	logS: -4.53155	SlogP: 5.1664	Reactive groups: 0

Topological Properties
Globularity: 0.134637	Sterimol/B1: 2.54306	Sterimol/B2: 3.73631	Sterimol/B3: 4.06207
Sterimol/B4: 8.61451	Sterimol/L: 13.8668

Surface and Volume Properties
Accessible surface: 544.621	Positive charged surface: 250.986	Negative charged surface: 289.451	Volume: 296.5
Hydrophobic surface: 298.705	Hydrophilic surface: 245.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02188230
MICROSOURCE-ZINC03874185