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ASINEX-ZINC05002771

 MMsINC code: MMs00432244
Type: Tautomer
Formula: C11H7Cl6N3
SMILES:   ClC(Cl)(Cl)C1N=C(NC(=N1)C(Cl)(Cl)Cl)c1ccccc1
InChI:   InChI=1/C11H7Cl6N3/c12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h1-5,8H,(H,18,19,20)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.916 g/mol  logS: -6.95295  SlogP: 5.3412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584686  Sterimol/B1: 3.34607  Sterimol/B2: 3.96206  Sterimol/B3: 5.60405
  Sterimol/B4: 5.98651  Sterimol/L: 13.3761 
 
 Surface and Volume Properties
  Accessible surface: 530.778  Positive charged surface: 119.05  Negative charged surface: 411.728  Volume: 286.25
  Hydrophobic surface: 196.559  Hydrophilic surface: 334.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00432243
ASINEX-ZINC05002771