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PUBCHEM-ZINC04529998

 MMsINC code: MMs03129323
Type: Neutral
Formula: C22H18N6O2
SMILES:   Oc1ccccc1\C=N\Nc1nc2c(nc1N\N=C\c1ccccc1O)cccc2
InChI:   InChI=1/C22H18N6O2/c29-19-11-5-1-7-15(19)13-23-27-21-22(26-18-10-4-3-9-17(18)25-21)28-24-14-16-8-2-6-12-20(16)30/h1-14,29-30H,(H,25,27)(H,26,28)/b23-13+,24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.426 g/mol  logS: -3.82676  SlogP: 3.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00132979  Sterimol/B1: 2.13392  Sterimol/B2: 2.17455  Sterimol/B3: 2.42353
  Sterimol/B4: 10.6635  Sterimol/L: 20.5101 
 
 Surface and Volume Properties
  Accessible surface: 691.345  Positive charged surface: 421.591  Negative charged surface: 269.754  Volume: 374
  Hydrophobic surface: 517.296  Hydrophilic surface: 174.049
 
 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.