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PUBCHEM-ZINC00513046

 MMsINC code: MMs02696748
Type: Neutral
Formula: C13H8Cl3N3
SMILES:   Clc1cc(Cl)c(Cl)cc1Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H8Cl3N3/c14-7-5-9(16)12(6-8(7)15)19-13-17-10-3-1-2-4-11(10)18-13/h1-6H,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.587 g/mol  logS: -6.22951  SlogP: 5.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00177805  Sterimol/B1: 2.31388  Sterimol/B2: 2.34127  Sterimol/B3: 5.0499
  Sterimol/B4: 5.1978  Sterimol/L: 14.9402 
 
 Surface and Volume Properties
  Accessible surface: 488.393  Positive charged surface: 189.467  Negative charged surface: 298.925  Volume: 250.875
  Hydrophobic surface: 425.631  Hydrophilic surface: 62.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.