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PUBCHEM-ZINC05719489

 MMsINC code: MMs03357776
Type: Neutral
Formula: C14H16N2O3
SMILES:   O=C1c2ccc(nc2N(C=C1C(OCC)=O)CC)C
InChI:   InChI=1/C14H16N2O3/c1-4-16-8-11(14(18)19-5-2)12(17)10-7-6-9(3)15-13(10)16/h6-8H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.4773  SlogP: 1.85962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304471  Sterimol/B1: 2.09634  Sterimol/B2: 2.32455  Sterimol/B3: 3.4606
  Sterimol/B4: 7.9377  Sterimol/L: 15.2438 
 
 Surface and Volume Properties
  Accessible surface: 495.358  Positive charged surface: 339.833  Negative charged surface: 155.524  Volume: 252.125
  Hydrophobic surface: 367.16  Hydrophilic surface: 128.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.