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ASINEX-ZINC00884298

 MMsINC code: MMs00207357
Type: Neutral
Formula: C20H18F3N5O2
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1cc(OC)ccc1)C(=O)Nc1cccnc1
InChI:   InChI=1/C20H18F3N5O2/c1-30-14-6-2-4-12(8-14)16-9-17(20(21,22)23)28-18(27-16)15(11-25-28)19(29)26-13-5-3-7-24-10-13/h2-8,10-11,16-17,27H,9H2,1H3,(H,26,29)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.391 g/mol  logS: -3.78638  SlogP: 4.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588551  Sterimol/B1: 2.36172  Sterimol/B2: 2.55917  Sterimol/B3: 4.84935
  Sterimol/B4: 9.87893  Sterimol/L: 17.4913 
 
 Surface and Volume Properties
  Accessible surface: 653.425  Positive charged surface: 407.021  Negative charged surface: 246.404  Volume: 357.875
  Hydrophobic surface: 476.161  Hydrophilic surface: 177.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.