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ENAMINE-ZINC03885109

 MMsINC code: MMs01527007
Type: Neutral
Formula: C17H13FN2O2
SMILES:   Fc1cc(Oc2n(nc(C)c2C=O)-c2ccccc2)ccc1
InChI:   InChI=1/C17H13FN2O2/c1-12-16(11-21)17(22-15-9-5-6-13(18)10-15)20(19-12)14-7-3-2-4-8-14/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.393 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: 0.145412  Sterimol/B1: 3.72113  Sterimol/B2: 4.00871  Sterimol/B3: 4.34813
  Sterimol/B4: 7.52492  Sterimol/L: 12.2799 
 
 Surface and Volume Properties
  Accessible surface: 505.238  Positive charged surface: 260.888  Negative charged surface: 244.351  Volume: 270.125
  Hydrophobic surface: 443.584  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.