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PUBCHEM-ZINC03097501

 MMsINC code: MMs02993180
Type: Neutral
Formula: C15H13NO2
SMILES:   OC(=O)c1ccc(cc1)\C=N\c1ccc(cc1)C
InChI:   InChI=1/C15H13NO2/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(7-5-12)15(17)18/h2-10H,1H3,(H,17,18)/b16-10+

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Potential Energy
Epot(MMFF94)=51.7087 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: 0.0170689  Sterimol/B1: 2.57317  Sterimol/B2: 2.75316  Sterimol/B3: 3.76793
  Sterimol/B4: 3.81086  Sterimol/L: 16.8587 
 
 Surface and Volume Properties
  Accessible surface: 493.11  Positive charged surface: 279.256  Negative charged surface: 213.853  Volume: 240.25
  Hydrophobic surface: 379.207  Hydrophilic surface: 113.903
 
 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


MMs02993181
PUBCHEM-ZINC03097501