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ASINEX-ZINC00855940

 MMsINC code: MMs00194998
Type: Neutral
Formula: C17H16F3N5O
SMILES:   FC(F)(F)C=1n2nc(nc2N=C(C=1)c1ccccc1)C(=O)NCC(C)C
InChI:   InChI=1/C17H16F3N5O/c1-10(2)9-21-15(26)14-23-16-22-12(11-6-4-3-5-7-11)8-13(17(18,19)20)25(16)24-14/h3-8,10H,9H2,1-2H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.343 g/mol  logS: -5.21457  SlogP: 3.6214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161818  Sterimol/B1: 2.3457  Sterimol/B2: 3.82859  Sterimol/B3: 3.87938
  Sterimol/B4: 7.61433  Sterimol/L: 18.1218 
 
 Surface and Volume Properties
  Accessible surface: 607.385  Positive charged surface: 305.064  Negative charged surface: 302.321  Volume: 312.25
  Hydrophobic surface: 347.418  Hydrophilic surface: 259.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.