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PUBCHEM-ZINC05380275

 MMsINC code: MMs03252478
Type: Neutral
Formula: C15H13NO2
SMILES:   OC(=O)c1cc(\N=C\c2ccc(cc2)C)ccc1
InChI:   InChI=1/C15H13NO2/c1-11-5-7-12(8-6-11)10-16-14-4-2-3-13(9-14)15(17)18/h2-10H,1H3,(H,17,18)/b16-10+

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Potential Energy
Epot(MMFF94)=48.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -3.75294  SlogP: 3.44382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224421  Sterimol/B1: 2.68139  Sterimol/B2: 2.8204  Sterimol/B3: 3.71968
  Sterimol/B4: 4.93788  Sterimol/L: 16.3088 
 
 Surface and Volume Properties
  Accessible surface: 491.757  Positive charged surface: 279.467  Negative charged surface: 212.289  Volume: 238.625
  Hydrophobic surface: 377.435  Hydrophilic surface: 114.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03252479
PUBCHEM-ZINC05380275