ASINEX-ZINC06667673

MMsINC code: MMs00441892

• Type: Neutral
• Formula: C₄H₄N₂O₃
• SMILES: Oc1[nH]cc(n1)C(O)=O
• InChI: InChI=1/C4H4N2O3/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)

Potential Energy
Epot(MMFF94)=16.3631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.087 g/mol
• logS: -0.35121
• SlogP: -0.1865
• Reactive groups: 0

Topological Properties

• Globularity: 0.00864
• Sterimol/B1: 2.097
• Sterimol/B2: 2.28829
• Sterimol/B3: 2.49341
• Sterimol/B4: 4.26592
• Sterimol/L: 9.33295

Surface and Volume Properties

• Accessible surface: 280.707
• Positive charged surface: 162.016
• Negative charged surface: 118.691
• Volume: 100.5
• Hydrophobic surface: 30.2582
• Hydrophilic surface: 250.4488

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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