NCID-ZINC01765331

MMsINC code: MMs02369432

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-4.23264 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: 0.16534
• Sterimol/B1: 2.09057
• Sterimol/B2: 2.55487
• Sterimol/B3: 3.38871
• Sterimol/B4: 5.00184
• Sterimol/L: 9.69627

Surface and Volume Properties

• Accessible surface: 283.401
• Positive charged surface: 132.307
• Negative charged surface: 151.095
• Volume: 104
• Hydrophobic surface: 63.0154
• Hydrophilic surface: 220.3856

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