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PUBCHEM-ZINC05283916

 MMsINC code: MMs03232085
Type: Neutral
Formula: C12H16N2O2
SMILES:   O(\N=C(/N)\c1ccccc1)C(=O)C(C)(C)C
InChI:   InChI=1/C12H16N2O2/c1-12(2,3)11(15)16-14-10(13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -2.773  SlogP: 1.8962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048052  Sterimol/B1: 2.85518  Sterimol/B2: 3.62395  Sterimol/B3: 3.62437
  Sterimol/B4: 5.37778  Sterimol/L: 14.4925 
 
 Surface and Volume Properties
  Accessible surface: 462.022  Positive charged surface: 277.67  Negative charged surface: 184.352  Volume: 225
  Hydrophobic surface: 317.445  Hydrophilic surface: 144.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.