NCID-ZINC05159225

MMsINC code: MMs02444919

• Type: Neutral
• Formula: C₁₅H₂₁N₅O₈
• SMILES: O1C(CO)C(O)C(O)C1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C15H21N5O8/c21-1-5-8(23)10(25)14(27-5)19-12-7-13(17-3-16-12)20(4-18-7)15-11(26)9(24)6(2-22)28-15/h3-6,8-11,14-15,21-26H,1-2H2,(H,16,17,19)/t5-,6-,8+,9+,10+,11+,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=144.433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.36 g/mol
• logS: -0.60285
• SlogP: -3.6158
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615158
• Sterimol/B1: 2.24148
• Sterimol/B2: 2.64476
• Sterimol/B3: 5.79157
• Sterimol/B4: 5.98955
• Sterimol/L: 18.237

Surface and Volume Properties

• Accessible surface: 636.561
• Positive charged surface: 509.956
• Negative charged surface: 126.605
• Volume: 331.625
• Hydrophobic surface: 276.56
• Hydrophilic surface: 360.001

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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