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APOLLO-ZINC02243243

 MMsINC code: MMs00051178
Type: Neutral
Formula: C8H5BrFN
SMILES:   BrCc1cc(C#N)c(F)cc1
InChI:   InChI=1/C8H5BrFN/c9-4-6-1-2-8(10)7(3-6)5-11/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.037 g/mol  logS: -3.09788  SlogP: 2.85868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580035  Sterimol/B1: 2.14343  Sterimol/B2: 3.00064  Sterimol/B3: 3.86504
  Sterimol/B4: 5.44918  Sterimol/L: 10.5304 
 
 Surface and Volume Properties
  Accessible surface: 351.531  Positive charged surface: 136.791  Negative charged surface: 214.74  Volume: 159.25
  Hydrophobic surface: 175.469  Hydrophilic surface: 176.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.