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CHEMBLOCK-ZINC06668616

MMsINC code: MMs00582868

Type: Neutral
Formula: C12H9F3N4O3
SMILES:   FC(F)(F)c1ccc(NC(=O)c2n(ncc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C12H9F3N4O3/c1-18-10(9(6-16-18)19(21)22)11(20)17-8-4-2-7(3-5-8)12(13,14)15/h2-6H,1H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.223 g/mol  logS: -3.68462  SlogP: 3.2701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773127  Sterimol/B1: 2.13999  Sterimol/B2: 3.20855  Sterimol/B3: 3.67498
  Sterimol/B4: 7.62817  Sterimol/L: 14.441 
 
 Surface and Volume Properties
  Accessible surface: 488.58  Positive charged surface: 221.339  Negative charged surface: 267.24  Volume: 241.375
  Hydrophobic surface: 254.742  Hydrophilic surface: 233.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.