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CHEMBRIDGE-ZINC00016381

 MMsINC code: MMs00583215
Type: Tautomer
Formula: C8H9Cl2N5
SMILES:   Clc1cc(NC(NC(N)=N)=N)ccc1Cl
InChI:   InChI=1/C8H9Cl2N5/c9-5-2-1-4(3-6(5)10)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)=8.28831 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: 0.0289273  Sterimol/B1: 2.28898  Sterimol/B2: 2.51655  Sterimol/B3: 3.07903
  Sterimol/B4: 6.34189  Sterimol/L: 14.0711 
 
 Surface and Volume Properties
  Accessible surface: 426.282  Positive charged surface: 209.119  Negative charged surface: 217.162  Volume: 200
  Hydrophobic surface: 230.647  Hydrophilic surface: 195.635
 
 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:


MMs00583214
CHEMBRIDGE-ZINC00016381