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ASINEX-ZINC00918285

 MMsINC code: MMs00219793
Type: Neutral
Formula: C20H15F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C20H15F3N4O2/c1-2-12-6-3-4-7-13(12)25-19(28)15-11-18-24-14(16-8-5-9-29-16)10-17(20(21,22)23)27(18)26-15/h3-11H,2H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=88.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.36 g/mol  logS: -6.6031  SlogP: 5.24827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155478  Sterimol/B1: 2.84764  Sterimol/B2: 2.91329  Sterimol/B3: 3.40522
  Sterimol/B4: 7.31864  Sterimol/L: 19.4185 
 
 Surface and Volume Properties
  Accessible surface: 645.477  Positive charged surface: 291.873  Negative charged surface: 353.604  Volume: 342.625
  Hydrophobic surface: 454.651  Hydrophilic surface: 190.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.