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ASINEX-ZINC02754333

 MMsINC code: MMs00277548
Type: Neutral
Formula: C20H18F3N5O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)Nc1cccnc1
InChI:   InChI=1/C20H18F3N5O/c1-12-4-6-13(7-5-12)15-9-17(20(21,22)23)28-18(26-15)10-16(27-28)19(29)25-14-3-2-8-24-11-14/h2-8,10-11,15,17,26H,9H2,1H3,(H,25,29)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.392 g/mol  logS: -4.36284  SlogP: 5.11002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329524  Sterimol/B1: 2.66998  Sterimol/B2: 2.88072  Sterimol/B3: 4.28378
  Sterimol/B4: 7.11829  Sterimol/L: 20.9337 
 
 Surface and Volume Properties
  Accessible surface: 651.453  Positive charged surface: 371.356  Negative charged surface: 280.097  Volume: 349.375
  Hydrophobic surface: 465.919  Hydrophilic surface: 185.534
 
 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.