NCID-ZINC01722686

MMsINC code: MMs02347106

• Type: Neutral
• Formula: C₂₀H₂₀F₂N₈O₅
• SMILES: Fc1cc(cc(F)c1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H20F2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=137.846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.427 g/mol
• logS: -3.83845
• SlogP: 0.813
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593447
• Sterimol/B1: 2.20117
• Sterimol/B2: 3.04268
• Sterimol/B3: 6.81088
• Sterimol/B4: 7.51286
• Sterimol/L: 21.4962

Surface and Volume Properties

• Accessible surface: 746.756
• Positive charged surface: 478.994
• Negative charged surface: 267.762
• Volume: 401.5
• Hydrophobic surface: 301.708
• Hydrophilic surface: 445.048

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