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PUBCHEM-ZINC04003372

 MMsINC code: MMs03086708
Type: Tautomer
Formula: C17H13NO
SMILES:   Oc1c2nc(ccc2ccc1)\C=C/c1ccccc1
InChI:   InChI=1/C17H13NO/c19-16-8-4-7-14-10-12-15(18-17(14)16)11-9-13-5-2-1-3-6-13/h1-12,19H/b11-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.297 g/mol  logS: -4.01167  SlogP: 4.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209037  Sterimol/B1: 2.42652  Sterimol/B2: 2.74464  Sterimol/B3: 5.4259
  Sterimol/B4: 7.00168  Sterimol/L: 11.6704 
 
 Surface and Volume Properties
  Accessible surface: 460.905  Positive charged surface: 266.831  Negative charged surface: 191.204  Volume: 246.75
  Hydrophobic surface: 409.381  Hydrophilic surface: 51.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03086707
PUBCHEM-ZINC04003372