IBS-ZINC01699938

MMsINC code: MMs01771835

• Type: Neutral
• Formula: C₄H₈N₂O₄
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=50.7991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.118 g/mol
• logS: 0.67091
• SlogP: -1.6687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575325
• Sterimol/B1: 2.39855
• Sterimol/B2: 2.55654
• Sterimol/B3: 2.57053
• Sterimol/B4: 4.02484
• Sterimol/L: 11.4172

Surface and Volume Properties

• Accessible surface: 310.669
• Positive charged surface: 203.937
• Negative charged surface: 106.732
• Volume: 121.5
• Hydrophobic surface: 78.6805
• Hydrophilic surface: 231.9885

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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