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ENAMINE-ZINC06603830

 MMsINC code: MMs01684386
Type: Ionized
Formula: C8H8F3N2O3-
SMILES:   FC(F)(F)C(O)(CC(=O)[O-])c1nccn1C
InChI:   InChI=1/C8H9F3N2O3/c1-13-3-2-12-6(13)7(16,4-5(14)15)8(9,10)11/h2-3,16H,4H2,1H3,(H,14,15)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.157 g/mol  logS: -0.70715  SlogP: 0.4006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386559  Sterimol/B1: 2.47547  Sterimol/B2: 3.17561  Sterimol/B3: 4.90179
  Sterimol/B4: 5.48117  Sterimol/L: 9.59195 
 
 Surface and Volume Properties
  Accessible surface: 365.916  Positive charged surface: 181.523  Negative charged surface: 184.393  Volume: 176.375
  Hydrophobic surface: 157.187  Hydrophilic surface: 208.729
 
 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:


MMs01684385
ENAMINE-ZINC06603830