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PUBCHEM-ZINC06391327

MMsINC code: MMs03702951

Type: Neutral
Formula: C18H14N4
SMILES:   n1c(cc(-c2cc(ccc2)C)c(C#N)c1N)-c1ncccc1
InChI:   InChI=1/C18H14N4/c1-12-5-4-6-13(9-12)14-10-17(16-7-2-3-8-21-16)22-18(20)15(14)11-19/h2-10H,1H3,(H2,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.338 g/mol  logS: -4.51595  SlogP: 3.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503527  Sterimol/B1: 2.43633  Sterimol/B2: 2.56416  Sterimol/B3: 4.48403
  Sterimol/B4: 8.40777  Sterimol/L: 14.8576 
 
 Surface and Volume Properties
  Accessible surface: 539.725  Positive charged surface: 325.768  Negative charged surface: 209.933  Volume: 285.125
  Hydrophobic surface: 387.627  Hydrophilic surface: 152.098
 
 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.