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ALFAAESAR-ZINC00155332

 MMsINC code: MMs00019998
Type: Neutral
Formula: C8H6BrNO
SMILES:   Brc1cc(ccc1OC)C#N
InChI:   InChI=1/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.046 g/mol  logS: -2.87658  SlogP: 2.32938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017116  Sterimol/B1: 2.37357  Sterimol/B2: 2.37555  Sterimol/B3: 3.53167
  Sterimol/B4: 5.68009  Sterimol/L: 11.8591 
 
 Surface and Volume Properties
  Accessible surface: 362.86  Positive charged surface: 176.885  Negative charged surface: 185.974  Volume: 163.5
  Hydrophobic surface: 280.148  Hydrophilic surface: 82.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.