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MAYBRIDGE-ZINC00126841

 MMsINC code: MMs02136443
Type: Neutral
Formula: C15H16N2O4
SMILES:   O(Cc1n(nc(C)c1C(OC)=O)C(=O)C)c1ccccc1
InChI:   InChI=1/C15H16N2O4/c1-10-14(15(19)20-3)13(17(16-10)11(2)18)9-21-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.77592  SlogP: 2.48362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103946  Sterimol/B1: 3.61512  Sterimol/B2: 3.84405  Sterimol/B3: 5.24794
  Sterimol/B4: 7.31528  Sterimol/L: 14.6307 
 
 Surface and Volume Properties
  Accessible surface: 547.888  Positive charged surface: 336.333  Negative charged surface: 211.555  Volume: 273.75
  Hydrophobic surface: 462.506  Hydrophilic surface: 85.382
 
 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.