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COMGENEX-ZINC06696956

 MMsINC code: MMs01188889
Type: Ionized
Formula: C19H15F3N3O3-
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NC(C)c1nc2cc(ccc2n1C)C(=O)[O-]
InChI:   InChI=1/C19H16F3N3O3/c1-10(23-17(26)11-4-3-5-13(8-11)19(20,21)22)16-24-14-9-12(18(27)28)6-7-15(14)25(16)2/h3-10H,1-2H3,(H,23,26)(H,27,28)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.341 g/mol  logS: -5.05805  SlogP: 3.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664988  Sterimol/B1: 2.26315  Sterimol/B2: 2.65915  Sterimol/B3: 5.75645
  Sterimol/B4: 8.33773  Sterimol/L: 17.954 
 
 Surface and Volume Properties
  Accessible surface: 625.02  Positive charged surface: 281.061  Negative charged surface: 343.959  Volume: 330.375
  Hydrophobic surface: 363.116  Hydrophilic surface: 261.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01188888
COMGENEX-ZINC06696956