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ENAMINE-ZINC07007129

 MMsINC code: MMs01719836
Type: Neutral
Formula: C20H16F2N4O3
SMILES:   FC(F)Oc1ccc(cc1)C1(NC(=O)N(\N=C\c2c3c([nH]c2)cccc3)C1=O)C
InChI:   InChI=1/C20H16F2N4O3/c1-20(13-6-8-14(9-7-13)29-18(21)22)17(27)26(19(28)25-20)24-11-12-10-23-16-5-3-2-4-15(12)16/h2-11,18,23H,1H3,(H,25,28)/b24-11+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.369 g/mol  logS: -4.56089  SlogP: 4.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851562  Sterimol/B1: 2.16574  Sterimol/B2: 2.60882  Sterimol/B3: 5.98889
  Sterimol/B4: 6.88984  Sterimol/L: 17.9392 
 
 Surface and Volume Properties
  Accessible surface: 625.28  Positive charged surface: 319.741  Negative charged surface: 299.012  Volume: 342.75
  Hydrophobic surface: 370.07  Hydrophilic surface: 255.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.