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APOLLO-ZINC03884279

 MMsINC code: MMs00056503
Type: Ionized
Formula: C11H5F3N3O2-
SMILES:   FC(F)(F)c1nc(ncc1C(=O)[O-])-c1ncccc1
InChI:   InChI=1/C11H6F3N3O2/c12-11(13,14)8-6(10(18)19)5-16-9(17-8)7-3-1-2-4-15-7/h1-5H,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.174 g/mol  logS: -3.12338  SlogP: 1.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121578  Sterimol/B1: 2.51723  Sterimol/B2: 2.61056  Sterimol/B3: 3.38394
  Sterimol/B4: 5.31387  Sterimol/L: 13.4496 
 
 Surface and Volume Properties
  Accessible surface: 426.353  Positive charged surface: 193.6  Negative charged surface: 232.753  Volume: 204.5
  Hydrophobic surface: 214.513  Hydrophilic surface: 211.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00056502
APOLLO-ZINC03884279