CHEMSTAR-ZINC02164727

MMsINC code: MMs01080404

• Type: Neutral
• Formula: C₇H₄N₂O₆
• SMILES: OC(=O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
• InChI: InChI=1/C7H4N2O6/c10-7(11)6-4(8(12)13)2-1-3-5(6)9(14)15/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=49.8258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 212.117 g/mol
• logS: -2.93474
• SlogP: 1.2012
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491772
• Sterimol/B1: 2.61737
• Sterimol/B2: 3.1173
• Sterimol/B3: 5.35244
• Sterimol/B4: 5.35774
• Sterimol/L: 9.81694

Surface and Volume Properties

• Accessible surface: 346.332
• Positive charged surface: 116.39
• Negative charged surface: 229.942
• Volume: 151.625
• Hydrophobic surface: 128.586
• Hydrophilic surface: 217.746

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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