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PUBCHEM-ZINC06275928

 MMsINC code: MMs03653602
Type: Neutral
Formula: C19H16N4
SMILES:   n1c(cc(-c2cc(ccc2C)C)c(C#N)c1N)-c1ccncc1
InChI:   InChI=1/C19H16N4/c1-12-3-4-13(2)15(9-12)16-10-18(14-5-7-22-8-6-14)23-19(21)17(16)11-20/h3-10H,1-2H3,(H2,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.02107  SlogP: 3.88132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119835  Sterimol/B1: 2.47328  Sterimol/B2: 2.67166  Sterimol/B3: 5.77901
  Sterimol/B4: 8.10158  Sterimol/L: 14.856 
 
 Surface and Volume Properties
  Accessible surface: 554.785  Positive charged surface: 342.513  Negative charged surface: 204.129  Volume: 300.625
  Hydrophobic surface: 407.979  Hydrophilic surface: 146.806
 
 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.