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PUBCHEM-ZINC03048459

 MMsINC code: MMs02985959
Type: Neutral
Formula: C13H11FN2O3
SMILES:   Fc1ccc(N\C=C(/C(=O)C(OCC)=O)\C#N)cc1
InChI:   InChI=1/C13H11FN2O3/c1-2-19-13(18)12(17)9(7-15)8-16-11-5-3-10(14)4-6-11/h3-6,8,16H,2H2,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.24 g/mol  logS: -3.20258  SlogP: 1.77728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00551654  Sterimol/B1: 2.37467  Sterimol/B2: 2.37602  Sterimol/B3: 3.31416
  Sterimol/B4: 5.96995  Sterimol/L: 17.3603 
 
 Surface and Volume Properties
  Accessible surface: 492.83  Positive charged surface: 255.359  Negative charged surface: 237.471  Volume: 235.25
  Hydrophobic surface: 326.178  Hydrophilic surface: 166.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.