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PUBCHEM-ZINC00834798

 MMsINC code: MMs02739184
Type: Neutral
Formula: C16H22ClN7O2
SMILES:   Clc1ccc(cc1N=NN(CCO)CCO)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C16H22ClN7O2/c1-2-12-14(15(18)21-16(19)20-12)10-3-4-11(17)13(9-10)22-23-24(5-7-25)6-8-26/h3-4,9,25-26H,2,5-8H2,1H3,(H4,18,19,20,21)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.852 g/mol  logS: -3.75506  SlogP: 1.80907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175201  Sterimol/B1: 2.42295  Sterimol/B2: 4.95906  Sterimol/B3: 6.29222
  Sterimol/B4: 7.61798  Sterimol/L: 15.3884 
 
 Surface and Volume Properties
  Accessible surface: 647.832  Positive charged surface: 469.038  Negative charged surface: 177.852  Volume: 342.75
  Hydrophobic surface: 375.641  Hydrophilic surface: 272.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.