ACROSORGANICS-ZINC00966674

MMsINC code: MMs00008302

• Type: Neutral
• Formula: C₆H₆BrN
• SMILES: Brc1ccc(nc1)C
• InChI: InChI=1/C6H6BrN/c1-5-2-3-6(7)4-8-5/h2-4H,1H3

Potential Energy
Epot(MMFF94)=22.3317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.025 g/mol
• logS: -1.53052
• SlogP: 2.15252
• Reactive groups: 0

Topological Properties

• Globularity: 0.0287216
• Sterimol/B1: 2.16695
• Sterimol/B2: 2.51201
• Sterimol/B3: 3.472
• Sterimol/B4: 3.76917
• Sterimol/L: 10.2507

Surface and Volume Properties

• Accessible surface: 311.486
• Positive charged surface: 146.825
• Negative charged surface: 164.661
• Volume: 131.125
• Hydrophobic surface: 299.158
• Hydrophilic surface: 12.328

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• 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