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PUBCHEM-ZINC05934927

 MMsINC code: MMs03452485
Type: Neutral
Formula: C8H8ClN2+
SMILES:   ClC[n+]1c2c([nH]c1)cccc2
InChI:   InChI=1/C8H7ClN2/c9-5-11-6-10-7-3-1-2-4-8(7)11/h1-4,6H,5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.619 g/mol  logS: -2.14498  SlogP: 1.9181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389557  Sterimol/B1: 2.18012  Sterimol/B2: 3.56798  Sterimol/B3: 3.66368
  Sterimol/B4: 4.43511  Sterimol/L: 10.2752 
 
 Surface and Volume Properties
  Accessible surface: 345.003  Positive charged surface: 199.541  Negative charged surface: 145.462  Volume: 154.75
  Hydrophobic surface: 199.247  Hydrophilic surface: 145.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.