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IBS-ZINC00546955

 MMsINC code: MMs01752754
Type: Neutral
Formula: C15H11N3O2
SMILES:   Oc1ccccc1\C=N\N1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C15H11N3O2/c19-14-8-4-1-5-11(14)9-17-18-10-16-13-7-3-2-6-12(13)15(18)20/h1-10,19H/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -3.62693  SlogP: 2.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0013978  Sterimol/B1: 2.10067  Sterimol/B2: 2.27832  Sterimol/B3: 2.86474
  Sterimol/B4: 4.95841  Sterimol/L: 16.3971 
 
 Surface and Volume Properties
  Accessible surface: 478.193  Positive charged surface: 280.172  Negative charged surface: 198.02  Volume: 244.75
  Hydrophobic surface: 350.202  Hydrophilic surface: 127.991
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.