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PUBCHEM-ZINC00834809

 MMsINC code: MMs02739187
Type: Neutral
Formula: C21H24ClN7O
SMILES:   Clc1ccc(cc1N=NN(Cc1ccccc1)CCO)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C21H24ClN7O/c1-2-17-19(20(23)26-21(24)25-17)15-8-9-16(22)18(12-15)27-28-29(10-11-30)13-14-6-4-3-5-7-14/h3-9,12,30H,2,10-11,13H2,1H3,(H4,23,24,25,26)/b28-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.924 g/mol  logS: -5.7255  SlogP: 4.28337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173957  Sterimol/B1: 2.57118  Sterimol/B2: 4.50718  Sterimol/B3: 7.00483
  Sterimol/B4: 7.65822  Sterimol/L: 15.8977 
 
 Surface and Volume Properties
  Accessible surface: 713.403  Positive charged surface: 464.554  Negative charged surface: 247.467  Volume: 401.625
  Hydrophobic surface: 477.313  Hydrophilic surface: 236.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.