CHEMBLOCK-ZINC01682591

MMsINC code: MMs00528604

• Type: Ionized
• Formula: C₆H₃N₂O₅-
• SMILES: O=C([O-])c1c[n+]([O-])ccc1[N+](=O)[O-]
• InChI: InChI=1/C6H4N2O5/c9-6(10)4-3-7(11)2-1-5(4)8(12)13/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=25.9772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.099 g/mol
• logS: -1.48011
• SlogP: -1.4083
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510702
• Sterimol/B1: 2.5684
• Sterimol/B2: 2.6789
• Sterimol/B3: 2.97788
• Sterimol/B4: 6.08808
• Sterimol/L: 9.4247

Surface and Volume Properties

• Accessible surface: 321.575
• Positive charged surface: 80.2962
• Negative charged surface: 241.279
• Volume: 135.5
• Hydrophobic surface: 122.682
• Hydrophilic surface: 198.893

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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