NCID-ZINC01691452

MMsINC code: MMs02323525

• Type: Neutral
• Formula: C₆H₄N₂O₅
• SMILES: OC(=O)c1[n+]([O-])ccc([N+](=O)[O-])c1
• InChI: InChI=1/C6H4N2O5/c9-6(10)5-3-4(8(12)13)1-2-7(5)11/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=53.0501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.107 g/mol
• logS: -1.37258
• SlogP: -0.0736
• Reactive groups: 0

Topological Properties

• Globularity: 1.64564e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09833
• Sterimol/B3: 3.25506
• Sterimol/B4: 5.18278
• Sterimol/L: 11.1256

Surface and Volume Properties

• Accessible surface: 325.573
• Positive charged surface: 119.845
• Negative charged surface: 205.728
• Volume: 138
• Hydrophobic surface: 116.254
• Hydrophilic surface: 209.319

Pharmacophoric Properties

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