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ALFAAESAR-ZINC02575681

 MMsINC code: MMs00024075
Type: Neutral
Formula: C6H4BrF2N
SMILES:   Brc1cc(F)c(N)cc1F
InChI:   InChI=1/C6H4BrF2N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.005 g/mol  logS: -2.78611  SlogP: 2.3095  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.29588e-07  Sterimol/B1: 2.1656  Sterimol/B2: 2.1664  Sterimol/B3: 2.54984
  Sterimol/B4: 5.03124  Sterimol/L: 10.1617 
 
 Surface and Volume Properties
  Accessible surface: 311.025  Positive charged surface: 117.286  Negative charged surface: 193.739  Volume: 135.5
  Hydrophobic surface: 252.768  Hydrophilic surface: 58.257
 
 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.