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PUBCHEM-ZINC06243689

MMsINC code: MMs03633997

Type: Neutral
Formula: C19H16N4
SMILES:   n1c(cc(-c2ccc(cc2)CC)c(C#N)c1N)-c1ccncc1
InChI:   InChI=1/C19H16N4/c1-2-13-3-5-14(6-4-13)16-11-18(15-7-9-22-10-8-15)23-19(21)17(16)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)=72.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.06237  SlogP: 3.82685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315183  Sterimol/B1: 2.50099  Sterimol/B2: 3.88681  Sterimol/B3: 4.97832
  Sterimol/B4: 6.21572  Sterimol/L: 17.1872 
 
 Surface and Volume Properties
  Accessible surface: 553.657  Positive charged surface: 352.73  Negative charged surface: 192.277  Volume: 302.625
  Hydrophobic surface: 382.074  Hydrophilic surface: 171.583
 
 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.