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APOLLO-ZINC02566995

 MMsINC code: MMs00054239
Type: Tautomer
Formula: C12H14Cl4N4
SMILES:   Clc1n(cnc1Cl)CCCCCCn1cnc(Cl)c1Cl
InChI:   InChI=1/C12H14Cl4N4/c13-9-11(15)19(7-17-9)5-3-1-2-4-6-20-8-18-10(14)12(20)16/h7-8H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.084 g/mol  logS: -5.16496  SlogP: 5.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442335  Sterimol/B1: 2.50861  Sterimol/B2: 3.09727  Sterimol/B3: 3.40002
  Sterimol/B4: 5.88038  Sterimol/L: 18.9973 
 
 Surface and Volume Properties
  Accessible surface: 581.053  Positive charged surface: 262.855  Negative charged surface: 318.198  Volume: 294.375
  Hydrophobic surface: 523.374  Hydrophilic surface: 57.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00054238
APOLLO-ZINC02566995