NCID-ZINC01728060

MMsINC code: MMs02351506

• Type: Neutral
• Formula: C₂₁H₂₁F₃N₈O₅
• SMILES: FC(F)(F)c1cc(ccc1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H21F3N8O5/c1-32(8-10-7-27-17-15(28-10)16(25)30-20(26)31-17)13-4-2-9(6-11(13)21(22,23)24)18(35)29-12(19(36)37)3-5-14(33)34/h2,4,6-7,12H,3,5,8H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=144.058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.444 g/mol
• logS: -4.30504
• SlogP: 1.8651
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632733
• Sterimol/B1: 2.04198
• Sterimol/B2: 4.51936
• Sterimol/B3: 6.70904
• Sterimol/B4: 6.88138
• Sterimol/L: 21.4709

Surface and Volume Properties

• Accessible surface: 757.958
• Positive charged surface: 461.905
• Negative charged surface: 296.053
• Volume: 424.875
• Hydrophobic surface: 244.217
• Hydrophilic surface: 513.741

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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