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NCID-ZINC04403587

 MMsINC code: MMs02384784
Type: Neutral
Formula: C11H14N2O2
SMILES:   O(\N=C(/CC)\C)C(=O)Nc1ccccc1
InChI:   InChI=1/C11H14N2O2/c1-3-9(2)13-15-11(14)12-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,12,14)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -2.32679  SlogP: 3.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385187  Sterimol/B1: 2.36487  Sterimol/B2: 3.21006  Sterimol/B3: 3.70447
  Sterimol/B4: 4.34013  Sterimol/L: 15.0218 
 
 Surface and Volume Properties
  Accessible surface: 455.28  Positive charged surface: 287.321  Negative charged surface: 167.959  Volume: 207.25
  Hydrophobic surface: 360.083  Hydrophilic surface: 95.197
 
 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.