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MAYBRIDGE-ZINC00073392

 MMsINC code: MMs02127696
Type: Tautomer
Formula: C9H12ClN5
SMILES:   Clc1cc(C)c(NC(NC(N)=N)=N)cc1
InChI:   InChI=1/C9H12ClN5/c1-5-4-6(10)2-3-7(5)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -3.05899  SlogP: 1.47816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317015  Sterimol/B1: 1.98416  Sterimol/B2: 2.71247  Sterimol/B3: 2.72129
  Sterimol/B4: 6.78885  Sterimol/L: 14.1396 
 
 Surface and Volume Properties
  Accessible surface: 429.916  Positive charged surface: 244.078  Negative charged surface: 185.838  Volume: 201.125
  Hydrophobic surface: 244.96  Hydrophilic surface: 184.956
 
 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:


MMs02127695
MAYBRIDGE-ZINC00073392