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PUBCHEM-ZINC06018062

 MMsINC code: MMs03493827
Type: Neutral
Formula: C11H9Cl3N4O2
SMILES:   Clc1c(OC)c(Nc2nc(Cl)nc(Cl)n2)ccc1OC
InChI:   InChI=1/C11H9Cl3N4O2/c1-19-6-4-3-5(8(20-2)7(6)12)15-11-17-9(13)16-10(14)18-11/h3-4H,1-2H3,(H,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.578 g/mol  logS: -6.17937  SlogP: 3.5926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032532  Sterimol/B1: 2.53113  Sterimol/B2: 3.32289  Sterimol/B3: 3.89552
  Sterimol/B4: 8.09449  Sterimol/L: 15.0913 
 
 Surface and Volume Properties
  Accessible surface: 515.976  Positive charged surface: 243.448  Negative charged surface: 272.528  Volume: 261.5
  Hydrophobic surface: 426.098  Hydrophilic surface: 89.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.