NCID-ZINC05492925

MMsINC code: MMs02466355

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=115.293 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: 0.0599529
• Sterimol/B1: 2.16626
• Sterimol/B2: 4.06451
• Sterimol/B3: 4.14595
• Sterimol/B4: 7.21533
• Sterimol/L: 18.3448

Surface and Volume Properties

• Accessible surface: 614.255
• Positive charged surface: 455.787
• Negative charged surface: 158.468
• Volume: 325.75
• Hydrophobic surface: 233.716
• Hydrophilic surface: 380.539

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