PUBCHEM-ZINC06486924

MMsINC code: MMs03761743

• Type: Neutral
• Formula: C₃H₆N₂O₄
• SMILES: OC(=O)C(N[N+](=O)[O-])C
• InChI: InChI=1/C3H6N2O4/c1-2(3(6)7)4-5(8)9/h2,4H,1H3,(H,6,7)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-4.25432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.091 g/mol
• logS: -0.37159
• SlogP: -0.7592
• Reactive groups: 1

Topological Properties

• Globularity: 0.165347
• Sterimol/B1: 2.09093
• Sterimol/B2: 2.55492
• Sterimol/B3: 3.38854
• Sterimol/B4: 5.00254
• Sterimol/L: 9.69517

Surface and Volume Properties

• Accessible surface: 282.164
• Positive charged surface: 131.982
• Negative charged surface: 150.182
• Volume: 104
• Hydrophobic surface: 63.0264
• Hydrophilic surface: 219.1376

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1