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CHEMBLOCK-ZINC04451943

 MMsINC code: MMs00551398
Type: Neutral
Formula: C8H9F3N2O3
SMILES:   FC(F)(F)C1(O)NC(=O)C2N(CCC2)C1=O
InChI:   InChI=1/C8H9F3N2O3/c9-8(10,11)7(16)6(15)13-3-1-2-4(13)5(14)12-7/h4,16H,1-3H2,(H,12,14)/t4-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.165 g/mol  logS: -1.46732  SlogP: -0.222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178879  Sterimol/B1: 3.20671  Sterimol/B2: 3.34223  Sterimol/B3: 3.72195
  Sterimol/B4: 4.82055  Sterimol/L: 10.2902 
 
 Surface and Volume Properties
  Accessible surface: 363.41  Positive charged surface: 188.801  Negative charged surface: 174.609  Volume: 174
  Hydrophobic surface: 146.271  Hydrophilic surface: 217.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.