NCID-ZINC01577257

MMsINC code: MMs02235541

• Type: Neutral
• Formula: C₄H₈N₂O₄
• SMILES: OC(=O)CCN([N+](=O)[O-])C
• InChI: InChI=1/C4H8N2O4/c1-5(6(9)10)3-2-4(7)8/h2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=1.1119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.118 g/mol
• logS: -0.00188
• SlogP: -0.4154
• Reactive groups: 1

Topological Properties

• Globularity: 0.127162
• Sterimol/B1: 2.19644
• Sterimol/B2: 2.66582
• Sterimol/B3: 3.02625
• Sterimol/B4: 5.35118
• Sterimol/L: 10.5896

Surface and Volume Properties

• Accessible surface: 314.603
• Positive charged surface: 186.558
• Negative charged surface: 128.044
• Volume: 122.75
• Hydrophobic surface: 136.554
• Hydrophilic surface: 178.049

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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