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MAYBRIDGE-ZINC00158269

 MMsINC code: MMs02143542
Type: Neutral
Formula: C12H6BrClN2
SMILES:   Brc1ccc(cc1)/C(/Cl)=C\C=C(C#N)C#N
InChI:   InChI=1/C12H6BrClN2/c13-11-4-2-10(3-5-11)12(14)6-1-9(7-15)8-16/h1-6H/b12-6-

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Potential Energy
Epot(MMFF94)=52.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.551 g/mol  logS: -5.05563  SlogP: 4.00237  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.8017e-08  Sterimol/B1: 2.16507  Sterimol/B2: 2.16693  Sterimol/B3: 3.40187
  Sterimol/B4: 6.07029  Sterimol/L: 15.6796 
 
 Surface and Volume Properties
  Accessible surface: 462.864  Positive charged surface: 137.816  Negative charged surface: 325.048  Volume: 230.875
  Hydrophobic surface: 314.071  Hydrophilic surface: 148.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.