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IBS-ZINC05322049

 MMsINC code: MMs01938498
Type: Neutral
Formula: C19H14N6O
SMILES:   Oc1ccccc1-c1n2c(nn1)-c1c(n(nc1)-c1ccc(cc1)C)N=C2
InChI:   InChI=1/C19H14N6O/c1-12-6-8-13(9-7-12)25-17-15(10-21-25)19-23-22-18(24(19)11-20-17)14-4-2-3-5-16(14)26/h2-11,26H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.362 g/mol  logS: -6.38257  SlogP: 3.33332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029498  Sterimol/B1: 2.60572  Sterimol/B2: 3.08693  Sterimol/B3: 3.3905
  Sterimol/B4: 7.80504  Sterimol/L: 17.431 
 
 Surface and Volume Properties
  Accessible surface: 585.329  Positive charged surface: 335.045  Negative charged surface: 250.283  Volume: 316.75
  Hydrophobic surface: 463.188  Hydrophilic surface: 122.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.