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PUBCHEM-ZINC03091262

 MMsINC code: MMs02992150
Type: Neutral
Formula: C6H8Cl2N2
SMILES:   ClC(Cn1ccnc1)CCl
InChI:   InChI=1/C6H8Cl2N2/c7-3-6(8)4-10-2-1-9-5-10/h1-2,5-6H,3-4H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.05 g/mol  logS: -1.41367  SlogP: 2.4156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12421  Sterimol/B1: 3.07136  Sterimol/B2: 3.1247  Sterimol/B3: 3.23073
  Sterimol/B4: 4.13561  Sterimol/L: 11.2777 
 
 Surface and Volume Properties
  Accessible surface: 343.949  Positive charged surface: 192.998  Negative charged surface: 150.95  Volume: 154.875
  Hydrophobic surface: 192.723  Hydrophilic surface: 151.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.