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CHEMBLOCK-ZINC04401950

 MMsINC code: MMs00550025
Type: Neutral
Formula: C19H15N3O
SMILES:   Oc1ccccc1\C=N/c1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C19H15N3O/c23-19-9-5-4-6-15(19)14-20-16-10-12-18(13-11-16)22-21-17-7-2-1-3-8-17/h1-14,23H/b20-14-,22-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.349 g/mol  logS: -4.84047  SlogP: 5.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735135  Sterimol/B1: 3.09508  Sterimol/B2: 4.09958  Sterimol/B3: 4.39442
  Sterimol/B4: 5.1562  Sterimol/L: 17.2304 
 
 Surface and Volume Properties
  Accessible surface: 575.643  Positive charged surface: 329.469  Negative charged surface: 246.174  Volume: 303.25
  Hydrophobic surface: 504.562  Hydrophilic surface: 71.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00550026
CHEMBLOCK-ZINC04401950