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ASINEX-ZINC00324079

 MMsINC code: MMs00118744
Type: Neutral
Formula: C14H16F3N3O2
SMILES:   FC(F)(F)C1(O)N(N=C(C1)C(C)(C)C)C(=O)c1cccnc1
InChI:   InChI=1/C14H16F3N3O2/c1-12(2,3)10-7-13(22,14(15,16)17)20(19-10)11(21)9-5-4-6-18-8-9/h4-6,8,22H,7H2,1-3H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.295 g/mol  logS: -2.28476  SlogP: 3.0004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1232  Sterimol/B1: 2.35043  Sterimol/B2: 3.57567  Sterimol/B3: 3.66321
  Sterimol/B4: 8.09611  Sterimol/L: 12.2846 
 
 Surface and Volume Properties
  Accessible surface: 486.96  Positive charged surface: 277.801  Negative charged surface: 209.159  Volume: 269.125
  Hydrophobic surface: 278.885  Hydrophilic surface: 208.075
 
 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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Ions/Tautomers related molecules: no related molecules available.