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PUBCHEM-ZINC02556128

 MMsINC code: MMs02900442
Type: Neutral
Formula: C12H6ClFN2
SMILES:   Cl\C(=C\C=C(C#N)C#N)\c1ccc(F)cc1
InChI:   InChI=1/C12H6ClFN2/c13-12(6-1-9(7-15)8-16)10-2-4-11(14)5-3-10/h1-6H/b12-6-

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Potential Energy
Epot(MMFF94)=50.8408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.645 g/mol  logS: -4.26022  SlogP: 3.37897  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.04867e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09829  Sterimol/B3: 3.42721
  Sterimol/B4: 6.01826  Sterimol/L: 14.4882 
 
 Surface and Volume Properties
  Accessible surface: 428.38  Positive charged surface: 153.487  Negative charged surface: 274.892  Volume: 207.375
  Hydrophobic surface: 279.587  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.