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PUBCHEM-ZINC04646749

MMsINC code: MMs03145179

Type: Neutral
Formula: C12H16N2O2
SMILES:   Oc1ccccc1C(=O)N\N=C(/CCC)\C
InChI:   InChI=1/C12H16N2O2/c1-3-6-9(2)13-14-12(16)10-7-4-5-8-11(10)15/h4-5,7-8,15H,3,6H2,1-2H3,(H,14,16)/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -2.43881  SlogP: 2.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265213  Sterimol/B1: 2.52988  Sterimol/B2: 3.45168  Sterimol/B3: 3.73394
  Sterimol/B4: 4.69581  Sterimol/L: 15.4583 
 
 Surface and Volume Properties
  Accessible surface: 473.411  Positive charged surface: 296.219  Negative charged surface: 177.191  Volume: 222.625
  Hydrophobic surface: 350.599  Hydrophilic surface: 122.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.