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KEYORGANICS-ZINC04060130

 MMsINC code: MMs02120457
Type: Neutral
Formula: C13H14N2O3
SMILES:   o1nc(cc1C(=O)N(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C13H14N2O3/c1-15(2)13(16)12-8-11(14-18-12)9-4-6-10(17-3)7-5-9/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.66985  SlogP: 2.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00825895  Sterimol/B1: 2.37753  Sterimol/B2: 2.51324  Sterimol/B3: 2.8818
  Sterimol/B4: 5.0943  Sterimol/L: 16.896 
 
 Surface and Volume Properties
  Accessible surface: 482.263  Positive charged surface: 342.831  Negative charged surface: 139.432  Volume: 235.75
  Hydrophobic surface: 404.225  Hydrophilic surface: 78.038
 
 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.