CHEMBRIDGE-ZINC00281796

MMsINC code: MMs00600822

• Type: Tautomer
• Formula: C₇H₆BrN₂+
• SMILES: Brc1cc2[nH]c[nH+]c2cc1
• InChI: InChI=1/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=16.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.043 g/mol
• logS: -2.87058
• SlogP: 1.7445
• Reactive groups: 0

Topological Properties

• Globularity: 1.5914e-08
• Sterimol/B1: 2.16587
• Sterimol/B2: 2.16613
• Sterimol/B3: 3.21861
• Sterimol/B4: 4.80086
• Sterimol/L: 10.9594

Surface and Volume Properties

• Accessible surface: 332.053
• Positive charged surface: 181.261
• Negative charged surface: 150.792
• Volume: 147.5
• Hydrophobic surface: 222.8
• Hydrophilic surface: 109.253

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