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ALFAAESAR-ZINC02567809

 MMsINC code: MMs00023886
Type: Neutral
Formula: C7H3BrFN
SMILES:   Brc1cc(F)ccc1C#N
InChI:   InChI=1/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.01 g/mol  logS: -3.12118  SlogP: 2.45988  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21162e-07  Sterimol/B1: 2.16387  Sterimol/B2: 2.16813  Sterimol/B3: 2.6429
  Sterimol/B4: 5.92283  Sterimol/L: 10.0862 
 
 Surface and Volume Properties
  Accessible surface: 316.095  Positive charged surface: 99.8135  Negative charged surface: 216.282  Volume: 141.125
  Hydrophobic surface: 248.088  Hydrophilic surface: 68.007
 
 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.