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ASINEX-ZINC04944790

 MMsINC code: MMs00409623
Type: Neutral
Formula: C14H11F3N4O2
SMILES:   FC(F)(F)c1ccccc1C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C14H11F3N4O2/c15-14(16,17)8-4-2-1-3-6(8)7-5-9(22)19-11-10(7)12(23)21-13(18)20-11/h1-4,7H,5H2,(H4,18,19,20,21,22,23)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.262 g/mol  logS: -3.94197  SlogP: 1.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278432  Sterimol/B1: 2.40981  Sterimol/B2: 3.81608  Sterimol/B3: 5.62207
  Sterimol/B4: 6.27355  Sterimol/L: 12.314 
 
 Surface and Volume Properties
  Accessible surface: 466.293  Positive charged surface: 240.447  Negative charged surface: 225.846  Volume: 252
  Hydrophobic surface: 168.893  Hydrophilic surface: 297.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.