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PUBCHEM-ZINC00331456

 MMsINC code: MMs02656757
Type: Tautomer
Formula: C15H13NO2
SMILES:   O=C(\C(=C(/O)\N)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H13NO2/c16-15(18)13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,18H,16H2/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -3.3945  SlogP: 2.7548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233938  Sterimol/B1: 2.29969  Sterimol/B2: 3.57717  Sterimol/B3: 3.76232
  Sterimol/B4: 7.50211  Sterimol/L: 11.8166 
 
 Surface and Volume Properties
  Accessible surface: 452.346  Positive charged surface: 248.995  Negative charged surface: 203.351  Volume: 236.125
  Hydrophobic surface: 339.662  Hydrophilic surface: 112.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02656753
PUBCHEM-ZINC00331456