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PUBCHEM-ZINC05491042

 MMsINC code: MMs03285499
Type: Neutral
Formula: C26H21N5
SMILES:   n1nn(c2c1cccc2)C\C(=N\Nc1ccccc1)\c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H21N5/c1-3-9-20(10-4-1)21-15-17-22(18-16-21)25(28-27-23-11-5-2-6-12-23)19-31-26-14-8-7-13-24(26)29-30-31/h1-18,27H,19H2/b28-25+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.489 g/mol  logS: -7.19222  SlogP: 5.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609509  Sterimol/B1: 3.28768  Sterimol/B2: 4.58856  Sterimol/B3: 5.68448
  Sterimol/B4: 7.2665  Sterimol/L: 18.6046 
 
 Surface and Volume Properties
  Accessible surface: 678.142  Positive charged surface: 331.745  Negative charged surface: 335.792  Volume: 401.5
  Hydrophobic surface: 615.42  Hydrophilic surface: 62.722
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.