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PUBCHEM-ZINC05704917

 MMsINC code: MMs03354172
Type: Neutral
Formula: C23H17N3
SMILES:   n1nn(c2c1cccc2)C\C=C\c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C23H17N3/c1-2-10-19-17(8-1)16-18(20-11-3-4-12-21(19)20)9-7-15-26-23-14-6-5-13-22(23)24-25-26/h1-14,16H,15H2/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.41 g/mol  logS: -7.08015  SlogP: 5.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419869  Sterimol/B1: 2.55735  Sterimol/B2: 3.47393  Sterimol/B3: 3.76797
  Sterimol/B4: 9.5206  Sterimol/L: 16.3477 
 
 Surface and Volume Properties
  Accessible surface: 599.384  Positive charged surface: 279.292  Negative charged surface: 297.95  Volume: 337
  Hydrophobic surface: 521.289  Hydrophilic surface: 78.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.