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IBS-ZINC04844187

 MMsINC code: MMs01901062
Type: Neutral
Formula: C10H10F3N3O2
SMILES:   FC(F)(F)\C(=N/NC(=O)N)\c1cc(OC)ccc1
InChI:   InChI=1/C10H10F3N3O2/c1-18-7-4-2-3-6(5-7)8(10(11,12)13)15-16-9(14)17/h2-5H,1H3,(H3,14,16,17)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.203 g/mol  logS: -3.14963  SlogP: 2.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671647  Sterimol/B1: 2.89331  Sterimol/B2: 3.32799  Sterimol/B3: 3.33816
  Sterimol/B4: 6.5311  Sterimol/L: 11.81 
 
 Surface and Volume Properties
  Accessible surface: 438.657  Positive charged surface: 228.155  Negative charged surface: 210.502  Volume: 208
  Hydrophobic surface: 196.792  Hydrophilic surface: 241.865
 
 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.