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PUBCHEM-ZINC03122072

 MMsINC code: MMs02996707
Type: Neutral
Formula: C13H9BrN2
SMILES:   BrC1CCc2c(cccc2)C1=C(C#N)C#N
InChI:   InChI=1/C13H9BrN2/c14-12-6-5-9-3-1-2-4-11(9)13(12)10(7-15)8-16/h1-4,12H,5-6H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=95.7794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.133 g/mol  logS: -4.11735  SlogP: 3.61694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076499  Sterimol/B1: 2.76425  Sterimol/B2: 3.22532  Sterimol/B3: 4.89728
  Sterimol/B4: 5.0504  Sterimol/L: 11.9076 
 
 Surface and Volume Properties
  Accessible surface: 407.851  Positive charged surface: 189.24  Negative charged surface: 218.611  Volume: 223.125
  Hydrophobic surface: 229.736  Hydrophilic surface: 178.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.