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PUBCHEM-ZINC00239730

 MMsINC code: MMs02644323
Type: Tautomer
Formula: C16H16N2O3
SMILES:   O1c2cc(ccc2OC1)CC1=NC=2N(CCCCC=2)C1=O
InChI:   InChI=1/C16H16N2O3/c19-16-12(17-15-4-2-1-3-7-18(15)16)8-11-5-6-13-14(9-11)21-10-20-13/h4-6,9H,1-3,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -3.07818  SlogP: 2.26627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896202  Sterimol/B1: 2.47221  Sterimol/B2: 4.2374  Sterimol/B3: 5.08954
  Sterimol/B4: 5.12555  Sterimol/L: 15.2621 
 
 Surface and Volume Properties
  Accessible surface: 513.19  Positive charged surface: 364.235  Negative charged surface: 148.955  Volume: 265.25
  Hydrophobic surface: 386.336  Hydrophilic surface: 126.854
 
 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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Parent related molecule:


MMs02644322
PUBCHEM-ZINC00239730