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ASINEX-ZINC00248987

 MMsINC code: MMs00099104
Type: Neutral
Formula: C13H14F3N3O2
SMILES:   FC(F)(F)C1(O)N(N=C(C1)C(C)C)C(=O)c1cccnc1
InChI:   InChI=1/C13H14F3N3O2/c1-8(2)10-6-12(21,13(14,15)16)19(18-10)11(20)9-4-3-5-17-7-9/h3-5,7-8,21H,6H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.268 g/mol  logS: -2.08299  SlogP: 2.6103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104244  Sterimol/B1: 2.3882  Sterimol/B2: 3.03892  Sterimol/B3: 3.87582
  Sterimol/B4: 8.12189  Sterimol/L: 12.0839 
 
 Surface and Volume Properties
  Accessible surface: 470.732  Positive charged surface: 271.507  Negative charged surface: 199.225  Volume: 251.875
  Hydrophobic surface: 272.719  Hydrophilic surface: 198.013
 
 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.