NCID-ZINC05492924

MMsINC code: MMs02466353

• Type: Neutral
• Formula: C₁₅H₁₉N₅O₈
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC(C(C(O)=O)C)C(O)=O)c2nc1
• InChI: InChI=1/C15H19N5O8/c1-5(14(24)25)7(15(26)27)19-11-8-12(17-3-16-11)20(4-18-8)13-10(23)9(22)6(2-21)28-13/h3-7,9-10,13,21-23H,2H2,1H3,(H,24,25)(H,26,27)(H,16,17,19)/t5-,6-,7-,9+,10+,13-/m0/s1

Potential Energy
Epot(MMFF94)=109.568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.344 g/mol
• logS: -1.11363
• SlogP: -1.8809
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885805
• Sterimol/B1: 2.96035
• Sterimol/B2: 3.03752
• Sterimol/B3: 5.12813
• Sterimol/B4: 6.48408
• Sterimol/L: 16.3558

Surface and Volume Properties

• Accessible surface: 617.598
• Positive charged surface: 445.388
• Negative charged surface: 172.211
• Volume: 324.125
• Hydrophobic surface: 230.232
• Hydrophilic surface: 387.366

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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