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CHEMBRIDGE-ZINC05023718

 MMsINC code: MMs00828346
Type: Neutral
Formula: C19H16N6O
SMILES:   Oc1ccccc1\C=N\Nc1ncnc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C19H16N6O/c26-17-9-5-4-8-15(17)10-22-24-18-16-11-23-25(19(16)21-13-20-18)12-14-6-2-1-3-7-14/h1-11,13,26H,12H2,(H,20,21,24)/b22-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.378 g/mol  logS: -4.56821  SlogP: 3.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509509  Sterimol/B1: 2.3845  Sterimol/B2: 3.615  Sterimol/B3: 5.22602
  Sterimol/B4: 5.71521  Sterimol/L: 18.6842 
 
 Surface and Volume Properties
  Accessible surface: 616.067  Positive charged surface: 410.07  Negative charged surface: 200.635  Volume: 326.875
  Hydrophobic surface: 467.476  Hydrophilic surface: 148.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.