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PUBCHEM-ZINC03106489

 MMsINC code: MMs02994868
Type: Neutral
Formula: C19H12N2O
SMILES:   O=C(\C=C\c1cc(ccc1)C#N)\C=C\c1cc(ccc1)C#N
InChI:   InChI=1/C19H12N2O/c20-13-17-5-1-3-15(11-17)7-9-19(22)10-8-16-4-2-6-18(12-16)14-21/h1-12H/b9-7+,10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.318 g/mol  logS: -5.17119  SlogP: 3.72567  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.40861e-07  Sterimol/B1: 2.09853  Sterimol/B2: 2.10278  Sterimol/B3: 2.56469
  Sterimol/B4: 5.84899  Sterimol/L: 20.6059 
 
 Surface and Volume Properties
  Accessible surface: 569.083  Positive charged surface: 255.493  Negative charged surface: 313.59  Volume: 288.875
  Hydrophobic surface: 376.828  Hydrophilic surface: 192.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.