PUBCHEM-ZINC05178421

MMsINC code: MMs03220856

• Type: Neutral
• Formula: C₄H₆N₂O₅
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=30.6492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.101 g/mol
• logS: 0.21749
• SlogP: -0.861
• Reactive groups: 0

Topological Properties

• Globularity: 0.152525
• Sterimol/B1: 2.47061
• Sterimol/B2: 2.54209
• Sterimol/B3: 3.68014
• Sterimol/B4: 4.5692
• Sterimol/L: 10.6364

Surface and Volume Properties

• Accessible surface: 315.371
• Positive charged surface: 164.32
• Negative charged surface: 151.051
• Volume: 124.625
• Hydrophobic surface: 127.955
• Hydrophilic surface: 187.416

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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