ASINEX-ZINC04269949

MMsINC code: MMs00322309

• Type: Neutral
• Formula: C₁₈H₁₆F₃N₃O₅
• SMILES: FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1cc(OC)c(O)cc1
• InChI: InChI=1/C18H16F3N3O5/c1-29-12-7-9(4-5-11(12)25)14-13(15(26)10-3-2-6-22-8-10)17(28,18(19,20)21)24-16(27)23-14/h2-8,13-14,25,28H,1H3,(H2,23,24,27)/t13-,14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=88.8655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.336 g/mol
• logS: -2.7435
• SlogP: 2.4151
• Reactive groups: 0

Topological Properties

• Globularity: 0.332405
• Sterimol/B1: 2.093
• Sterimol/B2: 2.46423
• Sterimol/B3: 6.40888
• Sterimol/B4: 8.60236
• Sterimol/L: 12.7126

Surface and Volume Properties

• Accessible surface: 565.257
• Positive charged surface: 339.527
• Negative charged surface: 225.73
• Volume: 328.5
• Hydrophobic surface: 290.29
• Hydrophilic surface: 274.967

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1