PUBCHEM-ZINC05113535

MMsINC code: MMs03201783

• Type: Ionized
• Formula: C₄H₇N₂O₃-
• SMILES: O=C([O-])CCNCN=O
• InChI: InChI=1/C4H8N2O3/c7-4(8)1-2-5-3-6-9/h5H,1-3H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-4.99579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.111 g/mol
• logS: 0.37139
• SlogP: -1.5601
• Reactive groups: 0

Topological Properties

• Globularity: 0.102163
• Sterimol/B1: 2.20592
• Sterimol/B2: 2.56067
• Sterimol/B3: 2.99492
• Sterimol/B4: 3.94
• Sterimol/L: 11.1659

Surface and Volume Properties

• Accessible surface: 299.213
• Positive charged surface: 151.544
• Negative charged surface: 147.67
• Volume: 113.25
• Hydrophobic surface: 167.33
• Hydrophilic surface: 131.883

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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