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PUBCHEM-ZINC01625630

 MMsINC code: MMs02816681
Type: Neutral
Formula: C12H12Cl2N2
SMILES:   Clc1cc(Cl)ccc1CCc1nccn1C
InChI:   InChI=1/C12H12Cl2N2/c1-16-7-6-15-12(16)5-3-9-2-4-10(13)8-11(9)14/h2,4,6-8H,3,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.148 g/mol  logS: -3.04791  SlogP: 3.87124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395991  Sterimol/B1: 1.99093  Sterimol/B2: 2.39479  Sterimol/B3: 3.08308
  Sterimol/B4: 6.69519  Sterimol/L: 14.669 
 
 Surface and Volume Properties
  Accessible surface: 456.352  Positive charged surface: 247.659  Negative charged surface: 208.693  Volume: 231.25
  Hydrophobic surface: 422.34  Hydrophilic surface: 34.012
 
 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.