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PUBCHEM-ZINC04521898

 MMsINC code: MMs03127983
Type: Neutral
Formula: C19H16N4
SMILES:   N(/Nc1ccccc1)=C(\N=Nc1ccccc1)/c1ccccc1
InChI:   InChI=1/C19H16N4/c1-4-10-16(11-5-1)19(22-20-17-12-6-2-7-13-17)23-21-18-14-8-3-9-15-18/h1-15,20H/b22-19-,23-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.22495  SlogP: 5.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105412  Sterimol/B1: 2.48291  Sterimol/B2: 2.62124  Sterimol/B3: 2.67275
  Sterimol/B4: 10.7841  Sterimol/L: 16.221 
 
 Surface and Volume Properties
  Accessible surface: 580.993  Positive charged surface: 306.795  Negative charged surface: 274.198  Volume: 305.875
  Hydrophobic surface: 551.312  Hydrophilic surface: 29.681
 
 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.