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ASINEX-ZINC00866440

 MMsINC code: MMs00199805
Type: Neutral
Formula: C20H18F3N5O2
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(OC)cc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C20H18F3N5O2/c1-30-13-7-5-12(6-8-13)14-10-16(20(21,22)23)28-18(25-14)11-15(27-28)19(29)26-17-4-2-3-9-24-17/h2-9,11,14,16,25H,10H2,1H3,(H,24,26,29)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.391 g/mol  logS: -4.25056  SlogP: 4.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316975  Sterimol/B1: 2.75699  Sterimol/B2: 2.83664  Sterimol/B3: 4.75048
  Sterimol/B4: 7.5304  Sterimol/L: 21.3975 
 
 Surface and Volume Properties
  Accessible surface: 668.746  Positive charged surface: 396.789  Negative charged surface: 271.956  Volume: 357
  Hydrophobic surface: 472.199  Hydrophilic surface: 196.547
 
 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.