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PUBCHEM-ZINC00834800

 MMsINC code: MMs02739185
Type: Neutral
Formula: C17H22ClN7O
SMILES:   Clc1ccc(cc1N=NN1CCC(O)CC1)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C17H22ClN7O/c1-2-13-15(16(19)22-17(20)21-13)10-3-4-12(18)14(9-10)23-24-25-7-5-11(26)6-8-25/h3-4,9,11,26H,2,5-8H2,1H3,(H4,19,20,21,22)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.864 g/mol  logS: -4.50998  SlogP: 2.97917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128213  Sterimol/B1: 2.27455  Sterimol/B2: 5.30528  Sterimol/B3: 5.75914
  Sterimol/B4: 7.35974  Sterimol/L: 16.808 
 
 Surface and Volume Properties
  Accessible surface: 638.52  Positive charged surface: 438.935  Negative charged surface: 198.204  Volume: 341.875
  Hydrophobic surface: 401.17  Hydrophilic surface: 237.35
 
 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.