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PUBCHEM-ZINC00602992

 MMsINC code: MMs02711529
Type: Neutral
Formula: C20H19F3N6O2
SMILES:   Fc1cccnc1CNC(=O)CN1C(=O)C(=NC=C1C)NCC(F)(F)c1ncccc1
InChI:   InChI=1/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.406 g/mol  logS: -2.91503  SlogP: 2.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223016  Sterimol/B1: 2.41174  Sterimol/B2: 3.19232  Sterimol/B3: 3.59554
  Sterimol/B4: 8.33308  Sterimol/L: 22.6499 
 
 Surface and Volume Properties
  Accessible surface: 701.781  Positive charged surface: 436.347  Negative charged surface: 265.434  Volume: 372.125
  Hydrophobic surface: 521.659  Hydrophilic surface: 180.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.