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ENAMINE-ZINC03347194

 MMsINC code: MMs01387129
Type: Neutral
Formula: C19H16F3N3O2
SMILES:   FC(F)(F)Oc1ccc(NC(=O)c2c(n(nc2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C19H16F3N3O2/c1-12-17(13(2)25(24-12)15-6-4-3-5-7-15)18(26)23-14-8-10-16(11-9-14)27-19(20,21)22/h3-11H,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.35 g/mol  logS: -5.32489  SlogP: 5.05994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452251  Sterimol/B1: 2.15857  Sterimol/B2: 2.56383  Sterimol/B3: 4.43223
  Sterimol/B4: 7.3956  Sterimol/L: 19.6476 
 
 Surface and Volume Properties
  Accessible surface: 604.022  Positive charged surface: 282.272  Negative charged surface: 321.751  Volume: 326.625
  Hydrophobic surface: 435.689  Hydrophilic surface: 168.333
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.