PUBCHEM-ZINC03160586

MMsINC code: MMs03003306

• Type: Neutral
• Formula: C₇H₃BrN₂O₆
• SMILES: Brc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(O)=O
• InChI: InChI=1/C7H3BrN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)

Potential Energy
Epot(MMFF94)=78.4134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.013 g/mol
• logS: -4.02513
• SlogP: 1.9637
• Reactive groups: 0

Topological Properties

• Globularity: 2.35183e-07
• Sterimol/B1: 2.16516
• Sterimol/B2: 2.16684
• Sterimol/B3: 3.7656
• Sterimol/B4: 6.76893
• Sterimol/L: 11.3102

Surface and Volume Properties

• Accessible surface: 377.018
• Positive charged surface: 106.79
• Negative charged surface: 270.229
• Volume: 179.25
• Hydrophobic surface: 143.681
• Hydrophilic surface: 233.337

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