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MAYBRIDGE-ZINC01031647

 MMsINC code: MMs02149622
Type: Neutral
Formula: C19H13F3N4O
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)n1nccc1-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C19H13F3N4O/c1-12-17(25-11-3-2-4-16(25)24-12)15-9-10-23-26(15)18(27)13-5-7-14(8-6-13)19(20,21)22/h2-11H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.334 g/mol  logS: -4.8349  SlogP: 4.57132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140503  Sterimol/B1: 2.28895  Sterimol/B2: 3.24198  Sterimol/B3: 6.55888
  Sterimol/B4: 7.50577  Sterimol/L: 16.328 
 
 Surface and Volume Properties
  Accessible surface: 570.282  Positive charged surface: 277.453  Negative charged surface: 292.829  Volume: 314.625
  Hydrophobic surface: 433.263  Hydrophilic surface: 137.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.