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ASINEX-ZINC00806576

 MMsINC code: MMs00172895
Type: Neutral
Formula: C17H16F3N5O
SMILES:   FC(F)(F)c1nc(nc(c1)C)Nc1nc(c2cc(OCC)ccc2n1)C
InChI:   InChI=1/C17H16F3N5O/c1-4-26-11-5-6-13-12(8-11)10(3)22-16(23-13)25-15-21-9(2)7-14(24-15)17(18,19)20/h5-8H,4H2,1-3H3,(H,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.343 g/mol  logS: -6.07492  SlogP: 4.50924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116417  Sterimol/B1: 2.37505  Sterimol/B2: 2.81424  Sterimol/B3: 3.74366
  Sterimol/B4: 7.78269  Sterimol/L: 17.7005 
 
 Surface and Volume Properties
  Accessible surface: 594.281  Positive charged surface: 342.464  Negative charged surface: 246.408  Volume: 311.75
  Hydrophobic surface: 387.293  Hydrophilic surface: 206.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.