NCID-ZINC05493099

MMsINC code: MMs02466536

• Type: Neutral
• Formula: C₂H₄N₂O₄
• SMILES: OC(=O)CN(O)N=O
• InChI: InChI=1/C2H4N2O4/c5-2(6)1-4(8)3-7/h8H,1H2,(H,5,6)

Potential Energy
Epot(MMFF94)=26.4643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.064 g/mol
• logS: 0.48552
• SlogP: -0.5564
• Reactive groups: 0

Topological Properties

• Globularity: 0.164837
• Sterimol/B1: 2.13553
• Sterimol/B2: 3.03415
• Sterimol/B3: 3.16462
• Sterimol/B4: 3.99742
• Sterimol/L: 9.0604

Surface and Volume Properties

• Accessible surface: 259.873
• Positive charged surface: 122.298
• Negative charged surface: 137.575
• Volume: 87.625
• Hydrophobic surface: 113.162
• Hydrophilic surface: 146.711

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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