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NCID-ZINC01589056

 MMsINC code: MMs02244438
Type: Neutral
Formula: C9H10F3N3O
SMILES:   FC(F)(F)c1ccc(N=NN(CO)C)cc1
InChI:   InChI=1/C9H10F3N3O/c1-15(6-16)14-13-8-4-2-7(3-5-8)9(10,11)12/h2-5,16H,6H2,1H3/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.193 g/mol  logS: -1.7862  SlogP: 2.8972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025368  Sterimol/B1: 2.48965  Sterimol/B2: 2.73347  Sterimol/B3: 2.87562
  Sterimol/B4: 5.17431  Sterimol/L: 13.2908 
 
 Surface and Volume Properties
  Accessible surface: 432.857  Positive charged surface: 233.712  Negative charged surface: 199.145  Volume: 192.25
  Hydrophobic surface: 263.452  Hydrophilic surface: 169.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.