PUBCHEM-ZINC05159841

MMsINC code: MMs03215609

• Type: Ionized
• Formula: C₄H₅N₂O₄-
• SMILES: O=C(N(N=O)CC(=O)[O-])C
• InChI: InChI=1/C4H6N2O4/c1-3(7)6(5-10)2-4(8)9/h2H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=19.8612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.094 g/mol
• logS: -0.46011
• SlogP: -1.7338
• Reactive groups: 0

Topological Properties

• Globularity: 0.154469
• Sterimol/B1: 2.84747
• Sterimol/B2: 3.36642
• Sterimol/B3: 3.39742
• Sterimol/B4: 4.22351
• Sterimol/L: 9.87897

Surface and Volume Properties

• Accessible surface: 299.91
• Positive charged surface: 125.425
• Negative charged surface: 174.485
• Volume: 113.375
• Hydrophobic surface: 172.875
• Hydrophilic surface: 127.035

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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