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PUBCHEM-ZINC05522675

 MMsINC code: MMs03296518
Type: Neutral
Formula: C22H19N5
SMILES:   N=1C(=C(NNC=1N\N=C\c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H19N5/c1-4-10-17(11-5-1)16-23-26-22-24-20(18-12-6-2-7-13-18)21(25-27-22)19-14-8-3-9-15-19/h1-16,25H,(H2,24,26,27)/b23-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.429 g/mol  logS: -5.72509  SlogP: 3.5999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295166  Sterimol/B1: 3.16568  Sterimol/B2: 3.53684  Sterimol/B3: 4.71735
  Sterimol/B4: 6.62289  Sterimol/L: 18.7291 
 
 Surface and Volume Properties
  Accessible surface: 640.011  Positive charged surface: 400.606  Negative charged surface: 239.405  Volume: 352
  Hydrophobic surface: 519.663  Hydrophilic surface: 120.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.