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PUBCHEM-ZINC00401129

 MMsINC code: MMs02675679
Type: Neutral
Formula: C15H9BrFN
SMILES:   Brc1cc(ccc1)\C=C(\C#N)/c1ccc(F)cc1
InChI:   InChI=1/C15H9BrFN/c16-14-3-1-2-11(9-14)8-13(10-18)12-4-6-15(17)7-5-12/h1-9H/b13-8-

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Potential Energy
Epot(MMFF94)=66.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.146 g/mol  logS: -5.40449  SlogP: 4.65238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225199  Sterimol/B1: 3.68065  Sterimol/B2: 4.33207  Sterimol/B3: 4.74304
  Sterimol/B4: 6.51088  Sterimol/L: 10.7791 
 
 Surface and Volume Properties
  Accessible surface: 458.271  Positive charged surface: 189.326  Negative charged surface: 268.945  Volume: 248.75
  Hydrophobic surface: 383.843  Hydrophilic surface: 74.428
 
 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.