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APOLLO-ZINC03880155

 MMsINC code: MMs00056215
Type: Neutral
Formula: C8H5BrFN
SMILES:   BrCc1ccc(cc1F)C#N
InChI:   InChI=1/C8H5BrFN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3458 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: 0.0504052  Sterimol/B1: 2.17784  Sterimol/B2: 2.43116  Sterimol/B3: 3.84975
  Sterimol/B4: 5.05039  Sterimol/L: 11.6815 
 
 Surface and Volume Properties
  Accessible surface: 350.218  Positive charged surface: 135.102  Negative charged surface: 215.116  Volume: 160.25
  Hydrophobic surface: 174.174  Hydrophilic surface: 176.044
 
 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.