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PUBCHEM-ZINC06243685

 MMsINC code: MMs03633995
Type: Neutral
Formula: C19H16N4
SMILES:   n1c(cc(-c2ccc(cc2)CC)c(C#N)c1N)-c1ncccc1
InChI:   InChI=1/C19H16N4/c1-2-13-6-8-14(9-7-13)15-11-18(17-5-3-4-10-22-17)23-19(21)16(15)12-20/h3-11H,2H2,1H3,(H2,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.03117  SlogP: 3.82685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032425  Sterimol/B1: 2.5017  Sterimol/B2: 3.62758  Sterimol/B3: 3.96359
  Sterimol/B4: 7.85762  Sterimol/L: 16.5804 
 
 Surface and Volume Properties
  Accessible surface: 562.849  Positive charged surface: 348.317  Negative charged surface: 211.011  Volume: 302.375
  Hydrophobic surface: 393.183  Hydrophilic surface: 169.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.