PUBCHEM-ZINC05494299

MMsINC code: MMs03285972

• Type: Neutral
• Formula: C₃H₆N₂O₃
• SMILES: OC(=O)CC(=O)NN
• InChI: InChI=1/C3H6N2O3/c4-5-2(6)1-3(7)8/h1,4H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=32.2807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.092 g/mol
• logS: 0.27321
• SlogP: -1.549
• Reactive groups: 0

Topological Properties

• Globularity: 0.0283536
• Sterimol/B1: 2.19097
• Sterimol/B2: 2.31511
• Sterimol/B3: 2.42712
• Sterimol/B4: 3.83185
• Sterimol/L: 10.2204

Surface and Volume Properties

• Accessible surface: 270.427
• Positive charged surface: 175.092
• Negative charged surface: 95.3342
• Volume: 97.375
• Hydrophobic surface: 44.2623
• Hydrophilic surface: 226.1647

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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