NCID-ZINC05159227

MMsINC code: MMs02444921

• 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)=156.218 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: 0.0591686
• Sterimol/B1: 2.54668
• Sterimol/B2: 4.19698
• Sterimol/B3: 4.26005
• Sterimol/B4: 7.44335
• Sterimol/L: 17.5798

Surface and Volume Properties

• Accessible surface: 624.881
• Positive charged surface: 485.733
• Negative charged surface: 139.148
• Volume: 327.5
• Hydrophobic surface: 253.237
• Hydrophilic surface: 371.644

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