PUBCHEM-ZINC05494299

MMsINC code: MMs03285973

• Type: Ionized
• Formula: C₃H₅N₂O₃-
• SMILES: O=C(NN)CC(=O)[O-]
• InChI: InChI=1/C3H6N2O3/c4-5-2(6)1-3(7)8/h1,4H2,(H,5,6)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=3.77502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.084 g/mol
• logS: 0.01276
• SlogP: -2.8837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733625
• Sterimol/B1: 2.49572
• Sterimol/B2: 2.55651
• Sterimol/B3: 2.91525
• Sterimol/B4: 4.15721
• Sterimol/L: 9.12208

Surface and Volume Properties

• Accessible surface: 263.575
• Positive charged surface: 133.971
• Negative charged surface: 129.603
• Volume: 93.375
• Hydrophobic surface: 39.188
• Hydrophilic surface: 224.387

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