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PUBCHEM-ZINC05930720

 MMsINC code: MMs03449339
Type: Neutral
Formula: C19H14N6O
SMILES:   O(c1c(cc(cc1C)C#N)C)c1nc(ncn1)Nc1ccc(cc1)C#N
InChI:   InChI=1/C19H14N6O/c1-12-7-15(10-21)8-13(2)17(12)26-19-23-11-22-18(25-19)24-16-5-3-14(9-20)4-6-16/h3-8,11H,1-2H3,(H,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.362 g/mol  logS: -6.07951  SlogP: 3.76771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068358  Sterimol/B1: 2.16705  Sterimol/B2: 2.31257  Sterimol/B3: 5.44397
  Sterimol/B4: 6.81078  Sterimol/L: 20.0615 
 
 Surface and Volume Properties
  Accessible surface: 614.558  Positive charged surface: 351.261  Negative charged surface: 263.297  Volume: 323.625
  Hydrophobic surface: 374.619  Hydrophilic surface: 239.939
 
 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.