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IBS-ZINC02232629

 MMsINC code: MMs01810840
Type: Neutral
Formula: C20H14F3N5O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2nc(ncc2C)Nc2oc3c(n2)cccc3)ccc1
InChI:   InChI=1/C20H14F3N5O2/c1-11-10-24-18(28-19-26-14-7-2-3-8-15(14)30-19)27-16(11)17(29)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,1H3,(H,25,29)(H,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.359 g/mol  logS: -7.08148  SlogP: 5.25242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164409  Sterimol/B1: 2.20735  Sterimol/B2: 3.19562  Sterimol/B3: 3.73342
  Sterimol/B4: 8.81485  Sterimol/L: 20.2903 
 
 Surface and Volume Properties
  Accessible surface: 654.61  Positive charged surface: 350.08  Negative charged surface: 304.53  Volume: 345.625
  Hydrophobic surface: 421.668  Hydrophilic surface: 232.942
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.