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ASINEX-ZINC00815244

 MMsINC code: MMs00178272
Type: Neutral
Formula: C14H9ClF3N5O
SMILES:   Clc1cc(F)c(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C(F)F)cc1
InChI:   InChI=1/C14H9ClF3N5O/c1-6-4-10(11(17)18)23-14(19-6)21-12(22-23)13(24)20-9-3-2-7(15)5-8(9)16/h2-5,11H,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.707 g/mol  logS: -5.02153  SlogP: 3.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143548  Sterimol/B1: 2.30436  Sterimol/B2: 2.38916  Sterimol/B3: 3.09981
  Sterimol/B4: 6.92521  Sterimol/L: 17.8635 
 
 Surface and Volume Properties
  Accessible surface: 548.491  Positive charged surface: 235.204  Negative charged surface: 313.287  Volume: 275.875
  Hydrophobic surface: 354.474  Hydrophilic surface: 194.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.