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COMGENEX-ZINC04733120

 MMsINC code: MMs01156056
Type: Neutral
Formula: C13H13F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)\N=C(/OC)\NCC=C
InChI:   InChI=1/C13H13F3N2O2/c1-3-7-17-12(20-2)18-11(19)9-5-4-6-10(8-9)13(14,15)16/h3-6,8H,1,7H2,2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.253 g/mol  logS: -3.64269  SlogP: 2.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874001  Sterimol/B1: 2.14457  Sterimol/B2: 3.46189  Sterimol/B3: 3.66926
  Sterimol/B4: 8.69458  Sterimol/L: 13.6042 
 
 Surface and Volume Properties
  Accessible surface: 508.185  Positive charged surface: 266.993  Negative charged surface: 241.192  Volume: 248.625
  Hydrophobic surface: 294.513  Hydrophilic surface: 213.672
 
 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.