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CHEMBLOCK-ZINC04629575

 MMsINC code: MMs00567146
Type: Neutral
Formula: C22H20N6
SMILES:   [nH]1nccc1C\C(=N/N=C(\Cc1[nH]ncc1)/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C22H20N6/c1-3-7-17(8-4-1)21(15-19-11-13-23-25-19)27-28-22(16-20-12-14-24-26-20)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,25)(H,24,26)/b27-21-,28-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.444 g/mol  logS: -4.92716  SlogP: 3.81154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163083  Sterimol/B1: 2.5485  Sterimol/B2: 3.99261  Sterimol/B3: 4.63236
  Sterimol/B4: 10.5287  Sterimol/L: 12.9787 
 
 Surface and Volume Properties
  Accessible surface: 616.163  Positive charged surface: 381.151  Negative charged surface: 235.013  Volume: 364
  Hydrophobic surface: 526.77  Hydrophilic surface: 89.393
 
 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.