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PUBCHEM-ZINC06511597

 MMsINC code: MMs03776606
Type: Neutral
Formula: C19H15N3O
SMILES:   O(C)c1ccccc1\C=C/C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H15N3O/c1-23-18-12-5-2-7-14(18)8-6-9-15(13-20)19-21-16-10-3-4-11-17(16)22-19/h2-12H,1H3,(H,21,22)/b8-6-,15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.349 g/mol  logS: -5.14029  SlogP: 4.19188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376269  Sterimol/B1: 2.47013  Sterimol/B2: 2.61974  Sterimol/B3: 4.34039
  Sterimol/B4: 8.17642  Sterimol/L: 16.4352 
 
 Surface and Volume Properties
  Accessible surface: 572.014  Positive charged surface: 339.784  Negative charged surface: 232.23  Volume: 299.875
  Hydrophobic surface: 465.977  Hydrophilic surface: 106.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.