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PUBCHEM-ZINC00420242

MMsINC code: MMs02680532

Type: Neutral
Formula: C17H16N2O3
SMILES:   o1c(nnc1C)-c1cc(OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C17H16N2O3/c1-12-18-19-17(22-12)14-8-9-15(16(10-14)20-2)21-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -5.21286  SlogP: 3.89902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388766  Sterimol/B1: 2.41906  Sterimol/B2: 3.61764  Sterimol/B3: 3.61804
  Sterimol/B4: 7.64687  Sterimol/L: 18.6247 
 
 Surface and Volume Properties
  Accessible surface: 566.832  Positive charged surface: 351.968  Negative charged surface: 214.864  Volume: 286.75
  Hydrophobic surface: 477.104  Hydrophilic surface: 89.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.