NCID-ZINC01650385

MMsINC code: MMs02290095

• Type: Neutral
• Formula: C₂₁H₁₇F₃N₄O₅
• SMILES: FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2cc1
• InChI: InChI=1/C21H17F3N4O5/c22-21(23,24)12-3-6-14-16(9-12)27-17(10-25-14)26-13-4-1-11(2-5-13)19(31)28-15(20(32)33)7-8-18(29)30/h1-6,9-10,15H,7-8H2,(H,26,27)(H,28,31)(H,29,30)(H,32,33)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=118.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.384 g/mol
• logS: -3.89371
• SlogP: 3.7515
• Reactive groups: 0

Topological Properties

• Globularity: 0.0366438
• Sterimol/B1: 2.144
• Sterimol/B2: 2.67495
• Sterimol/B3: 4.56289
• Sterimol/B4: 9.84538
• Sterimol/L: 17.701

Surface and Volume Properties

• Accessible surface: 698.284
• Positive charged surface: 362.37
• Negative charged surface: 335.914
• Volume: 378.75
• Hydrophobic surface: 323.418
• Hydrophilic surface: 374.866

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 0