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ALFAAESAR-ZINC00115137

 MMsINC code: MMs00019665
Type: Neutral
Formula: C8H5Br2NO
SMILES:   Brc1cc(cc(Br)c1OC)C#N
InChI:   InChI=1/C8H5Br2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.942 g/mol  logS: -3.96697  SlogP: 3.09188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445303  Sterimol/B1: 2.12483  Sterimol/B2: 3.08258  Sterimol/B3: 5.00504
  Sterimol/B4: 5.0076  Sterimol/L: 11.9167 
 
 Surface and Volume Properties
  Accessible surface: 386.425  Positive charged surface: 142.717  Negative charged surface: 243.708  Volume: 189.25
  Hydrophobic surface: 300.469  Hydrophilic surface: 85.956
 
 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.