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PUBCHEM-ZINC03160763

 MMsINC code: MMs03003359
Type: Neutral
Formula: C8H6F3N3O2
SMILES:   FC(F)(F)C(=O)NNC(=O)c1ccncc1
InChI:   InChI=1/C8H6F3N3O2/c9-8(10,11)7(16)14-13-6(15)5-1-3-12-4-2-5/h1-4H,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.149 g/mol  logS: -1.64035  SlogP: 0.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115659  Sterimol/B1: 2.552  Sterimol/B2: 2.63701  Sterimol/B3: 2.63912
  Sterimol/B4: 5.22091  Sterimol/L: 13.2547 
 
 Surface and Volume Properties
  Accessible surface: 388.982  Positive charged surface: 176.186  Negative charged surface: 212.796  Volume: 173.25
  Hydrophobic surface: 161.197  Hydrophilic surface: 227.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.