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PUBCHEM-ZINC06187846

 MMsINC code: MMs03589026
Type: Tautomer
Formula: C12H11F3N4O
SMILES:   FC(F)(F)C1=NNC(=O)C1N=Nc1cc(ccc1C)C
InChI:   InChI=1/C12H11F3N4O/c1-6-3-4-7(2)8(5-6)16-17-9-10(12(13,14)15)18-19-11(9)20/h3-5,9H,1-2H3,(H,19,20)/b17-16+/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.241 g/mol  logS: -4.03065  SlogP: 3.22374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951383  Sterimol/B1: 2.02141  Sterimol/B2: 3.09786  Sterimol/B3: 4.38472
  Sterimol/B4: 7.60794  Sterimol/L: 12.3322 
 
 Surface and Volume Properties
  Accessible surface: 483.794  Positive charged surface: 228.756  Negative charged surface: 255.037  Volume: 233.5
  Hydrophobic surface: 273.516  Hydrophilic surface: 210.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03589025
PUBCHEM-ZINC06187846