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PUBCHEM-ZINC05615325

 MMsINC code: MMs03325285
Type: Neutral
Formula: C21H15F3N2O4
SMILES:   FC(F)(F)c1cc2nc3C=4N(Cc3cc2cc1)C(=O)C1=C(C=4)C(O)(CC)C(OC1)=
O
InChI:   InChI=1/C21H15F3N2O4/c1-2-20(29)14-7-16-17-11(8-26(16)18(27)13(14)9-30-19(20)28)5-10-3-4-12(21(22,23)24)6-15(10)25-17/h3-7,29H,2,8-9H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.355 g/mol  logS: -5.47409  SlogP: 3.5227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292742  Sterimol/B1: 2.28096  Sterimol/B2: 2.45294  Sterimol/B3: 4.00956
  Sterimol/B4: 8.19763  Sterimol/L: 16.5297 
 
 Surface and Volume Properties
  Accessible surface: 609.891  Positive charged surface: 299.2  Negative charged surface: 304.176  Volume: 341.125
  Hydrophobic surface: 327.222  Hydrophilic surface: 282.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.