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PUBCHEM-ZINC01456019

 MMsINC code: MMs02807524
Type: Neutral
Formula: C13H14N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)n1nc(cc1C)C
InChI:   InChI=1/C13H14N2O2/c1-9-7-10(2)15(14-9)13(16)11-5-4-6-12(8-11)17-3/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.5473  SlogP: 2.19704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158994  Sterimol/B1: 1.969  Sterimol/B2: 2.50616  Sterimol/B3: 2.51655
  Sterimol/B4: 7.93427  Sterimol/L: 12.6758 
 
 Surface and Volume Properties
  Accessible surface: 456.445  Positive charged surface: 296.34  Negative charged surface: 160.105  Volume: 227.25
  Hydrophobic surface: 406.294  Hydrophilic surface: 50.151
 
 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.