PUBCHEM-ZINC05113535

MMsINC code: MMs03201782

• Type: Neutral
• Formula: C₄H₈N₂O₃
• SMILES: OC(=O)CCNCN=O
• InChI: InChI=1/C4H8N2O3/c7-4(8)1-2-5-3-6-9/h5H,1-3H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-3.78761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.119 g/mol
• logS: 0.63184
• SlogP: -0.2254
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758664
• Sterimol/B1: 2.31647
• Sterimol/B2: 2.49972
• Sterimol/B3: 3.25873
• Sterimol/B4: 3.73852
• Sterimol/L: 11.6326

Surface and Volume Properties

• Accessible surface: 310.938
• Positive charged surface: 180.616
• Negative charged surface: 130.322
• Volume: 116.625
• Hydrophobic surface: 175.043
• Hydrophilic surface: 135.895

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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