ACROSORGANICS-ZINC00058144

MMsINC code: MMs00003561

• Type: Tautomer
• Formula: C₆H₈BrN₂+
• SMILES: Brc1ccc([nH+]c1C)N
• InChI: InChI=1/C6H7BrN2/c1-4-5(7)2-3-6(8)9-4/h2-3H,1H3,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=21.5165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.048 g/mol
• logS: -1.53827
• SlogP: 1.15382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0235102
• Sterimol/B1: 2.37799
• Sterimol/B2: 2.37952
• Sterimol/B3: 2.56078
• Sterimol/B4: 5.42257
• Sterimol/L: 9.3906

Surface and Volume Properties

• Accessible surface: 327.117
• Positive charged surface: 177.51
• Negative charged surface: 149.607
• Volume: 145.375
• Hydrophobic surface: 228.741
• Hydrophilic surface: 98.376

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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