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PUBCHEM-ZINC04390877

 MMsINC code: MMs03118383
Type: Tautomer
Formula: C16H14N2O
SMILES:   Oc1ccccc1/C(=N\Cc1ccc(cc1)C#N)/C
InChI:   InChI=1/C16H14N2O/c1-12(15-4-2-3-5-16(15)19)18-11-14-8-6-13(10-17)7-9-14/h2-9,19H,11H2,1H3/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -3.5488  SlogP: 3.53948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120137  Sterimol/B1: 2.07572  Sterimol/B2: 3.7937  Sterimol/B3: 4.06655
  Sterimol/B4: 6.93739  Sterimol/L: 15.1354 
 
 Surface and Volume Properties
  Accessible surface: 493.731  Positive charged surface: 277.786  Negative charged surface: 215.945  Volume: 255.25
  Hydrophobic surface: 364.249  Hydrophilic surface: 129.482
 
 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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Parent related molecule:


MMs03118382
PUBCHEM-ZINC04390877