PUBCHEM-ZINC05605660

MMsINC code: MMs03322680

• 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)=95.3601 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: 0.197466
• Sterimol/B1: 2.51791
• Sterimol/B2: 3.52044
• Sterimol/B3: 5.53246
• Sterimol/B4: 5.87261
• Sterimol/L: 12.3919

Surface and Volume Properties

• Accessible surface: 441.3
• Positive charged surface: 316.677
• Negative charged surface: 124.623
• Volume: 217.75
• Hydrophobic surface: 123.246
• Hydrophilic surface: 318.054

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