PUBCHEM-ZINC05178421

MMsINC code: MMs03220857

• Type: Ionized
• Formula: C₄H₄N₂O₅-2
• SMILES: O=C([O-])CN(N=O)CC(=O)[O-]
• InChI: InChI=1/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=59.4556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.085 g/mol
• logS: -0.30341
• SlogP: -3.5304
• Reactive groups: 0

Topological Properties

• Globularity: 0.246954
• Sterimol/B1: 2.52829
• Sterimol/B2: 3.48881
• Sterimol/B3: 3.69738
• Sterimol/B4: 4.05667
• Sterimol/L: 9.84221

Surface and Volume Properties

• Accessible surface: 300.816
• Positive charged surface: 104.895
• Negative charged surface: 195.921
• Volume: 117.5
• Hydrophobic surface: 126.711
• Hydrophilic surface: 174.105

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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