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ASINEX-ZINC04512566

 MMsINC code: MMs00346905
Type: Neutral
Formula: C20H17F2N5O
SMILES:   Fc1ccc(cc1)C(=O)\N=C(/Nc1ccc(F)cc1)\Nc1nc(cc(n1)C)C
InChI:   InChI=1/C20H17F2N5O/c1-12-11-13(2)24-19(23-12)27-20(25-17-9-7-16(22)8-10-17)26-18(28)14-3-5-15(21)6-4-14/h3-11H,1-2H3,(H2,23,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.386 g/mol  logS: -6.22337  SlogP: 4.09204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00949617  Sterimol/B1: 2.55065  Sterimol/B2: 2.95395  Sterimol/B3: 5.37298
  Sterimol/B4: 7.30848  Sterimol/L: 16.4276 
 
 Surface and Volume Properties
  Accessible surface: 611.119  Positive charged surface: 321.404  Negative charged surface: 289.716  Volume: 341.375
  Hydrophobic surface: 531.051  Hydrophilic surface: 80.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.