PUBCHEM-ZINC05698935

MMsINC code: MMs03352280

• Type: Ionized
• Formula: C₅H₉N₂O₃-
• SMILES: O=C([O-])CCCN(N=O)C
• InChI: InChI=1/C5H10N2O3/c1-7(6-10)4-2-3-5(8)9/h2-4H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=11.5526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.138 g/mol
• logS: -0.13081
• SlogP: -0.8703
• Reactive groups: 0

Topological Properties

• Globularity: 0.140903
• Sterimol/B1: 2.48057
• Sterimol/B2: 2.63298
• Sterimol/B3: 3.63858
• Sterimol/B4: 4.16653
• Sterimol/L: 11.2034

Surface and Volume Properties

• Accessible surface: 324.444
• Positive charged surface: 183.902
• Negative charged surface: 140.542
• Volume: 132.125
• Hydrophobic surface: 222.536
• Hydrophilic surface: 101.908

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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