NCID-ZINC05492920

MMsINC code: MMs02466345

• Type: Neutral
• Formula: C₁₄H₁₅F₂N₅O₈
• SMILES: FC(F)(C(Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O)C(O)=O)C(O)=O
• InChI: InChI=1/C14H15F2N5O8/c15-14(16,13(27)28)8(12(25)26)20-9-5-10(18-2-17-9)21(3-19-5)11-7(24)6(23)4(1-22)29-11/h2-4,6-8,11,22-24H,1H2,(H,25,26)(H,27,28)(H,17,18,20)/t4-,6+,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=132.843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.297 g/mol
• logS: -1.73328
• SlogP: -1.4618
• Reactive groups: 1

Topological Properties

• Globularity: 0.0610876
• Sterimol/B1: 2.21167
• Sterimol/B2: 2.33035
• Sterimol/B3: 5.26452
• Sterimol/B4: 7.18745
• Sterimol/L: 16.7167

Surface and Volume Properties

• Accessible surface: 610.777
• Positive charged surface: 402.263
• Negative charged surface: 208.514
• Volume: 314.5
• Hydrophobic surface: 176.733
• Hydrophilic surface: 434.044

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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