PUBCHEM-ZINC06694522

MMsINC code: MMs03842621

• Type: Neutral
• Formula: C₁₈H₁₅F₃N₄O₃
• SMILES: FC(F)(F)c1cc(NC(=O)C(NC(=O)c2cc3[nH]cnc3cc2)CO)ccc1
• InChI: InChI=1/C18H15F3N4O3/c19-18(20,21)11-2-1-3-12(7-11)24-17(28)15(8-26)25-16(27)10-4-5-13-14(6-10)23-9-22-13/h1-7,9,15,26H,8H2,(H,22,23)(H,24,28)(H,25,27)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=99.5386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.337 g/mol
• logS: -4.80115
• SlogP: 2.6226
• Reactive groups: 0

Topological Properties

• Globularity: 0.0331728
• Sterimol/B1: 2.4004
• Sterimol/B2: 2.54524
• Sterimol/B3: 4.38404
• Sterimol/B4: 6.79686
• Sterimol/L: 20.1927

Surface and Volume Properties

• Accessible surface: 616.662
• Positive charged surface: 327.874
• Negative charged surface: 288.788
• Volume: 323
• Hydrophobic surface: 349.087
• Hydrophilic surface: 267.575

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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