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CHEMBLOCK-ZINC04728142

 MMsINC code: MMs00575104
Type: Neutral
Formula: C16H13F3N4O2
SMILES:   FC(F)(F)c1nn(CC)c(c1)C(=O)Nc1cc(ccc1)-c1oncc1
InChI:   InChI=1/C16H13F3N4O2/c1-2-23-12(9-14(22-23)16(17,18)19)15(24)21-11-5-3-4-10(8-11)13-6-7-20-25-13/h3-9H,2H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.3 g/mol  logS: -4.41605  SlogP: 4.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229283  Sterimol/B1: 2.48765  Sterimol/B2: 2.51557  Sterimol/B3: 3.35163
  Sterimol/B4: 7.82043  Sterimol/L: 17.0778 
 
 Surface and Volume Properties
  Accessible surface: 570.166  Positive charged surface: 278.587  Negative charged surface: 291.579  Volume: 293.125
  Hydrophobic surface: 362.633  Hydrophilic surface: 207.533
 
 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.