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ASINEX-ZINC01413581

 MMsINC code: MMs00253797
Type: Neutral
Formula: C20H18F3N5O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)Nc1cccnc1
InChI:   InChI=1/C20H18F3N5O/c1-12-4-6-13(7-5-12)16-9-17(20(21,22)23)28-18(27-16)15(11-25-28)19(29)26-14-3-2-8-24-10-14/h2-8,10-11,16-17,27H,9H2,1H3,(H,26,29)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.392 g/mol  logS: -4.20992  SlogP: 5.11002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551666  Sterimol/B1: 2.24655  Sterimol/B2: 3.37188  Sterimol/B3: 3.95868
  Sterimol/B4: 10.5562  Sterimol/L: 16.5333 
 
 Surface and Volume Properties
  Accessible surface: 635.315  Positive charged surface: 366.923  Negative charged surface: 268.392  Volume: 347.75
  Hydrophobic surface: 471.22  Hydrophilic surface: 164.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.