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PUBCHEM-ZINC04238339

 MMsINC code: MMs03106020
Type: Neutral
Formula: C22H17ClN6O2
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(nc2)Nc2cc(OC)ccc2)N(CCC#N)C1=O
InChI:   InChI=1/C22H17ClN6O2/c1-31-17-5-2-4-16(12-17)26-22-25-13-18-20(28-22)29(11-3-10-24)21(30)19(27-18)14-6-8-15(23)9-7-14/h2,4-9,12-13H,3,11H2,1H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.871 g/mol  logS: -6.3335  SlogP: 4.26328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348474  Sterimol/B1: 2.52021  Sterimol/B2: 2.88411  Sterimol/B3: 4.14564
  Sterimol/B4: 10.9539  Sterimol/L: 19.125 
 
 Surface and Volume Properties
  Accessible surface: 704.688  Positive charged surface: 430.59  Negative charged surface: 274.098  Volume: 385.375
  Hydrophobic surface: 538.279  Hydrophilic surface: 166.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.