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ENAMINE-ZINC03280858

 MMsINC code: MMs01347793
Type: Neutral
Formula: C17H13FN2O2
SMILES:   Fc1ccc(Oc2n(nc(C)c2C=O)-c2ccccc2)cc1
InChI:   InChI=1/C17H13FN2O2/c1-12-16(11-21)17(22-15-9-7-13(18)8-10-15)20(19-12)14-5-3-2-4-6-14/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.301 g/mol  logS: -4.24724  SlogP: 3.92462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140327  Sterimol/B1: 3.43016  Sterimol/B2: 3.95767  Sterimol/B3: 4.3662
  Sterimol/B4: 7.71276  Sterimol/L: 12.3939 
 
 Surface and Volume Properties
  Accessible surface: 506.337  Positive charged surface: 262.967  Negative charged surface: 243.371  Volume: 273.125
  Hydrophobic surface: 444.683  Hydrophilic surface: 61.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.