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PUBCHEM-ZINC03605732

 MMsINC code: MMs03020230
Type: Neutral
Formula: C19H16N6O2
SMILES:   O(c1c(cc(cc1C)C=O)C)c1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C19H16N6O2/c1-11-7-14(10-26)8-12(2)16(11)27-19-24-17(21)23-18(25-19)22-15-5-3-13(9-20)4-6-15/h3-8,10H,1-2H3,(H3,21,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.377 g/mol  logS: -6.05731  SlogP: 3.29072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870713  Sterimol/B1: 2.15753  Sterimol/B2: 2.25831  Sterimol/B3: 6.22077
  Sterimol/B4: 6.37894  Sterimol/L: 19.476 
 
 Surface and Volume Properties
  Accessible surface: 628.311  Positive charged surface: 380.308  Negative charged surface: 248.003  Volume: 333.875
  Hydrophobic surface: 360.164  Hydrophilic surface: 268.147
 
 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.