ASINEX-ZINC00301659

MMsINC code: MMs00113979

• Type: Neutral
• Formula: C₈H₈BrN₂+
• SMILES: Brc1[nH+]c2c(n1C)cccc2
• InChI: InChI=1/C8H7BrN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3/p+1

Potential Energy
Epot(MMFF94)=12.0691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 212.07 g/mol
• logS: -3.36633
• SlogP: 2.1141
• Reactive groups: 0

Topological Properties

• Globularity: 0.0179902
• Sterimol/B1: 2.38049
• Sterimol/B2: 2.38115
• Sterimol/B3: 2.82078
• Sterimol/B4: 5.39041
• Sterimol/L: 10.7503

Surface and Volume Properties

• Accessible surface: 353.96
• Positive charged surface: 190.846
• Negative charged surface: 163.114
• Volume: 168.5
• Hydrophobic surface: 283.418
• Hydrophilic surface: 70.542

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