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CHEMBRIDGE-ZINC04426958

 MMsINC code: MMs00769435
Type: Tautomer
Formula: C17H14N2
SMILES:   n1c2c(n(CC#C)c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C17H14N2/c1-3-11-19-16-10-5-4-9-15(16)18-17(19)14-8-6-7-13(2)12-14/h1,4-10,12H,11H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.313 g/mol  logS: -5.77682  SlogP: 3.91133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432615  Sterimol/B1: 3.25887  Sterimol/B2: 3.27325  Sterimol/B3: 4.31968
  Sterimol/B4: 6.0444  Sterimol/L: 13.9885 
 
 Surface and Volume Properties
  Accessible surface: 479.467  Positive charged surface: 256.925  Negative charged surface: 222.542  Volume: 258.125
  Hydrophobic surface: 443.17  Hydrophilic surface: 36.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00769434
CHEMBRIDGE-ZINC04426958