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KEYORGANICS-ZINC03069919

 MMsINC code: MMs02112081
Type: Neutral
Formula: C18H12Cl3N3O2
SMILES:   Clc1cc(Cl)ccc1C(=O)c1cc([nH]c1)NC(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C18H12Cl3N3O2/c19-11-1-4-13(5-2-11)23-18(26)24-16-7-10(9-22-16)17(25)14-6-3-12(20)8-15(14)21/h1-9,22H,(H2,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.672 g/mol  logS: -6.28221  SlogP: 5.8499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343537  Sterimol/B1: 2.65458  Sterimol/B2: 3.65783  Sterimol/B3: 5.13641
  Sterimol/B4: 5.27237  Sterimol/L: 20.7824 
 
 Surface and Volume Properties
  Accessible surface: 634.229  Positive charged surface: 246.173  Negative charged surface: 388.055  Volume: 335.875
  Hydrophobic surface: 499.741  Hydrophilic surface: 134.488
 
 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.