NCID-ZINC02164507

MMsINC code: MMs02380150

• Type: Neutral
• Formula: C₅H₄N₂O₃
• SMILES: O=C1NC=NC(=C1)C(O)=O
• InChI: InChI=1/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)

Potential Energy
Epot(MMFF94)=0.93429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.098 g/mol
• logS: -0.85752
• SlogP: -0.887
• Reactive groups: 0

Topological Properties

• Globularity: 2.97778e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09795
• Sterimol/B3: 2.50538
• Sterimol/B4: 4.99074
• Sterimol/L: 9.48918

Surface and Volume Properties

• Accessible surface: 284.109
• Positive charged surface: 167.887
• Negative charged surface: 116.222
• Volume: 112
• Hydrophobic surface: 62.0746
• Hydrophilic surface: 222.0344

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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