NCID-ZINC02164507

MMsINC code: MMs02380151

• Type: Ionized
• Formula: C₅H₃N₂O₃-
• 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)/p-1

Potential Energy
Epot(MMFF94)=12.8917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.09 g/mol
• logS: -1.11797
• SlogP: -2.2217
• Reactive groups: 0

Topological Properties

• Globularity: 2.26495e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09707
• Sterimol/B3: 2.93743
• Sterimol/B4: 4.64542
• Sterimol/L: 8.9761

Surface and Volume Properties

• Accessible surface: 274.796
• Positive charged surface: 130.939
• Negative charged surface: 143.857
• Volume: 110.375
• Hydrophobic surface: 60.2783
• Hydrophilic surface: 214.5177

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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