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PUBCHEM-ZINC06091096

 MMsINC code: MMs03537067
Type: Neutral
Formula: C13H11Cl3N2O
SMILES:   Clc1cc(Cl)c(O)cc1-n1nc2c(CCCC2)c1Cl
InChI:   InChI=1/C13H11Cl3N2O/c14-8-5-9(15)12(19)6-11(8)18-13(16)7-3-1-2-4-10(7)17-18/h5-6,19H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.603 g/mol  logS: -4.77978  SlogP: 4.41684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461993  Sterimol/B1: 2.77533  Sterimol/B2: 3.55588  Sterimol/B3: 3.6891
  Sterimol/B4: 5.59257  Sterimol/L: 14.9189 
 
 Surface and Volume Properties
  Accessible surface: 492.548  Positive charged surface: 235.898  Negative charged surface: 256.65  Volume: 257.625
  Hydrophobic surface: 436.233  Hydrophilic surface: 56.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.