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ASINEX-ZINC00884666

 MMsINC code: MMs00207517
Type: Neutral
Formula: C21H23F3N6O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)NCc1c(n(nc1C)C)C
InChI:   InChI=1/C21H23F3N6O/c1-12-15(13(2)29(3)28-12)10-25-20(31)16-11-26-30-18(21(22,23)24)9-17(27-19(16)30)14-7-5-4-6-8-14/h4-8,11,17-18,27H,9-10H2,1-3H3,(H,25,31)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.45 g/mol  logS: -3.89501  SlogP: 5.06024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937479  Sterimol/B1: 2.20125  Sterimol/B2: 4.31851  Sterimol/B3: 7.15853
  Sterimol/B4: 7.37825  Sterimol/L: 18.7492 
 
 Surface and Volume Properties
  Accessible surface: 693.22  Positive charged surface: 404.37  Negative charged surface: 288.85  Volume: 387.75
  Hydrophobic surface: 517.846  Hydrophilic surface: 175.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.