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ASINEX-ZINC00756462

 MMsINC code: MMs00157367
Type: Neutral
Formula: C18H16F3N5O
SMILES:   FC(F)(F)C=1n2nc(nc2N=C(C=1)c1ccccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C18H16F3N5O/c19-18(20,21)14-11-13(12-7-3-1-4-8-12)22-17-23-15(24-26(14)17)16(27)25-9-5-2-6-10-25/h1,3-4,7-8,11H,2,5-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.354 g/mol  logS: -5.13198  SlogP: 3.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238099  Sterimol/B1: 2.99142  Sterimol/B2: 3.06769  Sterimol/B3: 3.07984
  Sterimol/B4: 8.40825  Sterimol/L: 17.1529 
 
 Surface and Volume Properties
  Accessible surface: 595.975  Positive charged surface: 318.746  Negative charged surface: 277.23  Volume: 317.375
  Hydrophobic surface: 403.242  Hydrophilic surface: 192.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.