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ACROSORGANICS-ZINC00388164

 MMsINC code: MMs00006879
Type: Neutral
Formula: C6H5Br2N
SMILES:   Brc1ccc(Br)cc1N
InChI:   InChI=1/C6H5Br2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.921 g/mol  logS: -3.28654  SlogP: 2.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21137e-07  Sterimol/B1: 2.16523  Sterimol/B2: 2.16719  Sterimol/B3: 4.1093
  Sterimol/B4: 4.83092  Sterimol/L: 9.1789 
 
 Surface and Volume Properties
  Accessible surface: 337.891  Positive charged surface: 104.06  Negative charged surface: 233.832  Volume: 154.875
  Hydrophobic surface: 289.048  Hydrophilic surface: 48.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.