MAYBRIDGE-ZINC00052941

MMsINC code: MMs02126650

• Type: Neutral
• Formula: C₉H₈N₂O₄
• SMILES: OC(=O)c1ccccc1N\C=C\[N+](=O)[O-]
• InChI: InChI=1/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-6,10H,(H,12,13)/b6-5+

Potential Energy
Epot(MMFF94)=59.4661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.173 g/mol
• logS: -1.95077
• SlogP: 1.5446
• Reactive groups: 1

Topological Properties

• Globularity: 0.00104706
• Sterimol/B1: 2.10162
• Sterimol/B2: 2.16458
• Sterimol/B3: 3.21076
• Sterimol/B4: 6.49855
• Sterimol/L: 12.5362

Surface and Volume Properties

• Accessible surface: 390.2
• Positive charged surface: 182.66
• Negative charged surface: 207.54
• Volume: 176.5
• Hydrophobic surface: 209.713
• Hydrophilic surface: 180.487

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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