PUBCHEM-ZINC01847713

MMsINC code: MMs02824634

• Type: Ionized
• Formula: C₃H₆N₃O₃-
• SMILES: O=C([O-])CN(N)C(=O)N
• InChI: InChI=1/C3H7N3O3/c4-3(9)6(5)1-2(7)8/h1,5H2,(H2,4,9)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=9.14699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.099 g/mol
• logS: 0.05346
• SlogP: -3.0093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0856519
• Sterimol/B1: 2.56355
• Sterimol/B2: 2.73129
• Sterimol/B3: 3.04395
• Sterimol/B4: 4.0969
• Sterimol/L: 9.8182

Surface and Volume Properties

• Accessible surface: 282.688
• Positive charged surface: 163.438
• Negative charged surface: 119.249
• Volume: 105.625
• Hydrophobic surface: 38.772
• Hydrophilic surface: 243.916

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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