PUBCHEM-ZINC05605654

MMsINC code: MMs03322678

• Type: Neutral
• Formula: C₉H₁₃N₃O₇
• SMILES: O1C(C(O)CO)C(O)C(O)C1N1N=CC(=O)NC1=O
• InChI: InChI=1/C9H13N3O7/c13-2-3(14)7-5(16)6(17)8(19-7)12-9(18)11-4(15)1-10-12/h1,3,5-8,13-14,16-17H,2H2,(H,11,15,18)/t3-,5+,6+,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=89.9455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.217 g/mol
• logS: 0.36422
• SlogP: -3.6761
• Reactive groups: 0

Topological Properties

• Globularity: 0.185766
• Sterimol/B1: 2.54666
• Sterimol/B2: 3.63674
• Sterimol/B3: 5.27959
• Sterimol/B4: 5.64086
• Sterimol/L: 13.0725

Surface and Volume Properties

• Accessible surface: 451.185
• Positive charged surface: 318.815
• Negative charged surface: 132.369
• Volume: 219.125
• Hydrophobic surface: 129.343
• Hydrophilic surface: 321.842

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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