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APOLLO-ZINC04348155

 MMsINC code: MMs00059188
Type: Neutral
Formula: C12H6F7N3O2
SMILES:   FC(F)(C(F)(F)C(F)(F)F)c1n[nH]c(-c2ccccc2)c1[N+](=O)[O-]
InChI:   InChI=1/C12H6F7N3O2/c13-10(14,11(15,16)12(17,18)19)9-8(22(23)24)7(20-21-9)6-4-2-1-3-5-6/h1-5H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.185 g/mol  logS: -5.62248  SlogP: 5.4256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474916  Sterimol/B1: 3.05226  Sterimol/B2: 3.62058  Sterimol/B3: 3.90821
  Sterimol/B4: 4.3634  Sterimol/L: 15.2754 
 
 Surface and Volume Properties
  Accessible surface: 480.373  Positive charged surface: 133.871  Negative charged surface: 346.502  Volume: 241.125
  Hydrophobic surface: 184.879  Hydrophilic surface: 295.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.