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PUBCHEM-ZINC06521323

 MMsINC code: MMs03779720
Type: Neutral
Formula: C12H14F3N3O5
SMILES:   FC(F)(F)C(=O)NC1CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H14F3N3O5/c1-5-3-18(11(22)17-9(5)20)8-2-6(7(4-19)23-8)16-10(21)12(13,14)15/h3,6-8,19H,2,4H2,1H3,(H,16,21)(H,17,20,22)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.254 g/mol  logS: -1.75101  SlogP: 0.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120338  Sterimol/B1: 2.59741  Sterimol/B2: 3.77186  Sterimol/B3: 4.96589
  Sterimol/B4: 6.61329  Sterimol/L: 14.7811 
 
 Surface and Volume Properties
  Accessible surface: 518.148  Positive charged surface: 269.838  Negative charged surface: 248.31  Volume: 259.875
  Hydrophobic surface: 206.876  Hydrophilic surface: 311.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.