NCID-ZINC05085276

MMsINC code: MMs02438706

• Type: Neutral
• Formula: C₉H₁₃N₃O₆
• SMILES: O1C(C(O)C(O)C1CO)c1n[nH]c(C(=O)N)c1O
• InChI: InChI=1/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=77.8457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.218 g/mol
• logS: 0.32565
• SlogP: -2.5363
• Reactive groups: 0

Topological Properties

• Globularity: 0.111479
• Sterimol/B1: 2.94547
• Sterimol/B2: 3.67673
• Sterimol/B3: 4.06636
• Sterimol/B4: 5.13451
• Sterimol/L: 13.8081

Surface and Volume Properties

• Accessible surface: 450.488
• Positive charged surface: 315.942
• Negative charged surface: 134.546
• Volume: 211.25
• Hydrophobic surface: 105.612
• Hydrophilic surface: 344.876

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0