APOLLO-ZINC00158652

MMsINC code: MMs00045018

• Type: Neutral
• Formula: C₇H₆BrN₂+
• SMILES: Brc1[nH+]c2c([nH]1)cccc2
• InChI: InChI=1/C7H5BrN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=8.33917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.043 g/mol
• logS: -3.47232
• SlogP: 1.7445
• Reactive groups: 0

Topological Properties

• Globularity: 2.02733e-08
• Sterimol/B1: 2.16553
• Sterimol/B2: 2.16647
• Sterimol/B3: 3.3097
• Sterimol/B4: 4.72154
• Sterimol/L: 10.937

Surface and Volume Properties

• Accessible surface: 333.229
• Positive charged surface: 152.162
• Negative charged surface: 181.067
• Volume: 148.25
• Hydrophobic surface: 256.949
• Hydrophilic surface: 76.28

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