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PUBCHEM-ZINC01566016

 MMsINC code: MMs02814644
Type: Neutral
Formula: C16H20Cl2N2
SMILES:   Clc1cccc(Cl)c1C(CCCCC)Cn1ccnc1
InChI:   InChI=1/C16H20Cl2N2/c1-2-3-4-6-13(11-20-10-9-19-12-20)16-14(17)7-5-8-15(16)18/h5,7-10,12-13H,2-4,6,11H2,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.256 g/mol  logS: -5.44371  SlogP: 5.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200648  Sterimol/B1: 4.55672  Sterimol/B2: 4.91946  Sterimol/B3: 5.25849
  Sterimol/B4: 7.79665  Sterimol/L: 12.5434 
 
 Surface and Volume Properties
  Accessible surface: 541.874  Positive charged surface: 327.458  Negative charged surface: 214.416  Volume: 298.75
  Hydrophobic surface: 482.469  Hydrophilic surface: 59.405
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.