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ALFAAESAR-ZINC00152961

 MMsINC code: MMs00019903
Type: Neutral
Formula: C6H4Br2FN
SMILES:   Brc1cc(Br)cc(F)c1N
InChI:   InChI=1/C6H4Br2FN/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.911 g/mol  logS: -3.58152  SlogP: 2.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.26333e-07  Sterimol/B1: 2.16661  Sterimol/B2: 2.1674  Sterimol/B3: 2.78969
  Sterimol/B4: 6.06306  Sterimol/L: 10.1603 
 
 Surface and Volume Properties
  Accessible surface: 340.934  Positive charged surface: 93.6141  Negative charged surface: 247.32  Volume: 158.75
  Hydrophobic surface: 294.09  Hydrophilic surface: 46.844
 
 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.