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PUBCHEM-ZINC05212459

 MMsINC code: MMs03224600
Type: Neutral
Formula: C20H18N4
SMILES:   N(/Nc1ccccc1)=C(\N=Nc1ccccc1)/c1ccc(cc1)C
InChI:   InChI=1/C20H18N4/c1-16-12-14-17(15-13-16)20(23-21-18-8-4-2-5-9-18)24-22-19-10-6-3-7-11-19/h2-15,21H,1H3/b23-20-,24-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -5.69887  SlogP: 5.55262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012842  Sterimol/B1: 2.43082  Sterimol/B2: 2.59354  Sterimol/B3: 2.69388
  Sterimol/B4: 12.2935  Sterimol/L: 15.3499 
 
 Surface and Volume Properties
  Accessible surface: 614.876  Positive charged surface: 334.393  Negative charged surface: 280.483  Volume: 323.625
  Hydrophobic surface: 586.099  Hydrophilic surface: 28.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.