IFLAB-ZINC00151254

MMsINC code: MMs01976348

• Type: Ionized
• Formula: C₆H₃BrNO₂-
• SMILES: Brc1ncccc1C(=O)[O-]
• InChI: InChI=1/C6H4BrNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=19.7503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.999 g/mol
• logS: -1.75824
• SlogP: 0.2076
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376723
• Sterimol/B1: 2.69332
• Sterimol/B2: 2.70639
• Sterimol/B3: 2.83572
• Sterimol/B4: 5.6695
• Sterimol/L: 9.17007

Surface and Volume Properties

• Accessible surface: 312.71
• Positive charged surface: 108.36
• Negative charged surface: 204.35
• Volume: 137.25
• Hydrophobic surface: 214.139
• Hydrophilic surface: 98.571

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