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ACROSORGANICS-ZINC04291238

 MMsINC code: MMs00018236
Type: Neutral
Formula: C8H5BrFN
SMILES:   Brc1cc(F)c(cc1)CC#N
InChI:   InChI=1/C8H5BrFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.037 g/mol  logS: -3.18265  SlogP: 2.65425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983569  Sterimol/B1: 2.51784  Sterimol/B2: 2.73891  Sterimol/B3: 3.69066
  Sterimol/B4: 4.9494  Sterimol/L: 11.4196 
 
 Surface and Volume Properties
  Accessible surface: 350.555  Positive charged surface: 132.411  Negative charged surface: 218.144  Volume: 157.5
  Hydrophobic surface: 275.394  Hydrophilic surface: 75.161
 
 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.