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PUBCHEM-ZINC05886883

 MMsINC code: MMs03429408
Type: Neutral
Formula: C21H22ClN7
SMILES:   Clc1ccc(cc1N=NN1CCc2c(C1)cccc2)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C21H22ClN7/c1-2-17-19(20(23)26-21(24)25-17)14-7-8-16(22)18(11-14)27-28-29-10-9-13-5-3-4-6-15(13)12-29/h3-8,11H,2,9-10,12H2,1H3,(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)=66.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.909 g/mol  logS: -6.11191  SlogP: 4.84714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115975  Sterimol/B1: 2.33896  Sterimol/B2: 4.83821  Sterimol/B3: 6.03159
  Sterimol/B4: 7.55287  Sterimol/L: 18.0248 
 
 Surface and Volume Properties
  Accessible surface: 687.788  Positive charged surface: 437.837  Negative charged surface: 248.569  Volume: 379.875
  Hydrophobic surface: 495.755  Hydrophilic surface: 192.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.