IBS-ZINC01699938

MMsINC code: MMs01771836

• Type: Ionized
• Formula: C₄H₆N₂O₄-2
• SMILES: O=C([O-])CN(N)CC(=O)[O-]
• InChI: InChI=1/C4H8N2O4/c5-6(1-3(7)8)2-4(9)10/h1-2,5H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=74.8235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.102 g/mol
• logS: 0.15001
• SlogP: -4.3381
• Reactive groups: 0

Topological Properties

• Globularity: 0.107642
• Sterimol/B1: 2.53392
• Sterimol/B2: 2.57636
• Sterimol/B3: 2.98942
• Sterimol/B4: 4.03471
• Sterimol/L: 10.1908

Surface and Volume Properties

• Accessible surface: 295.821
• Positive charged surface: 148.785
• Negative charged surface: 147.036
• Volume: 116.75
• Hydrophobic surface: 77.6216
• Hydrophilic surface: 218.1994

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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