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APOLLO-ZINC00088758

 MMsINC code: MMs00042565
Type: Tautomer
Formula: C8H9Cl2N5
SMILES:   Clc1cc(NC(NC(N)=N)=N)cc(Cl)c1
InChI:   InChI=1/C8H9Cl2N5/c9-4-1-5(10)3-6(2-4)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.25482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.101 g/mol  logS: -3.63281  SlogP: 1.82314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030854  Sterimol/B1: 2.28695  Sterimol/B2: 3.42999  Sterimol/B3: 4.23813
  Sterimol/B4: 4.66764  Sterimol/L: 13.5144 
 
 Surface and Volume Properties
  Accessible surface: 431.231  Positive charged surface: 200.804  Negative charged surface: 230.427  Volume: 200.75
  Hydrophobic surface: 232.908  Hydrophilic surface: 198.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00042564
APOLLO-ZINC00088758