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KEYORGANICS-ZINC03132963

 MMsINC code: MMs02113265
Type: Neutral
Formula: C20H14F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)Nc1nc2-c3c(CCc2cn1)cccc3
InChI:   InChI=1/C20H14F3N3O/c21-20(22,23)15-6-3-5-13(10-15)18(27)26-19-24-11-14-9-8-12-4-1-2-7-16(12)17(14)25-19/h1-7,10-11H,8-9H2,(H,24,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.346 g/mol  logS: -6.84355  SlogP: 4.82474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00972825  Sterimol/B1: 2.83858  Sterimol/B2: 3.06959  Sterimol/B3: 3.1824
  Sterimol/B4: 6.97569  Sterimol/L: 18.2861 
 
 Surface and Volume Properties
  Accessible surface: 589.631  Positive charged surface: 302.514  Negative charged surface: 282.395  Volume: 319.375
  Hydrophobic surface: 411.96  Hydrophilic surface: 177.671
 
 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.