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CHEMBLOCK-ZINC02192248

 MMsINC code: MMs00530316
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.406 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: 0.171756  Sterimol/B1: 3.07826  Sterimol/B2: 3.69643  Sterimol/B3: 3.72553
  Sterimol/B4: 5.01815  Sterimol/L: 10.5668 
 
 Surface and Volume Properties
  Accessible surface: 366.214  Positive charged surface: 191.309  Negative charged surface: 174.906  Volume: 172.25
  Hydrophobic surface: 150.16  Hydrophilic surface: 216.054
 
 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.