NCID-ZINC04772038

MMsINC code: MMs02402949

• Type: Neutral
• Formula: C₂₁H₁₈F₃N₇O₇
• SMILES: FC(F)(F)C(=O)N(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H18F3N7O7/c22-21(23,24)19(38)31(8-10-7-26-15-14(27-10)17(35)30-20(25)29-15)11-3-1-9(2-4-11)16(34)28-12(18(36)37)5-6-13(32)33/h1-4,7,12H,5-6,8H2,(H,28,34)(H,32,33)(H,36,37)(H3,25,26,29,30,35)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=154.434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.411 g/mol
• logS: -3.40797
• SlogP: 0.9958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517282
• Sterimol/B1: 2.20231
• Sterimol/B2: 2.87116
• Sterimol/B3: 4.77464
• Sterimol/B4: 10.6428
• Sterimol/L: 16.0187

Surface and Volume Properties

• Accessible surface: 734.39
• Positive charged surface: 400.507
• Negative charged surface: 333.883
• Volume: 414.75
• Hydrophobic surface: 203.27
• Hydrophilic surface: 531.12

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0