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ENAMINE-ZINC03254818

 MMsINC code: MMs01332866
Type: Neutral
Formula: C19H17ClFN3O3
SMILES:   Clc1cccc(F)c1C1NC(=O)NC(=C)C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H17ClFN3O3/c1-10-15(18(25)23-11-6-8-12(27-2)9-7-11)17(24-19(26)22-10)16-13(20)4-3-5-14(16)21/h3-9,15,17H,1H2,2H3,(H,23,25)(H2,22,24,26)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.814 g/mol  logS: -4.91541  SlogP: 3.7057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687603  Sterimol/B1: 3.86912  Sterimol/B2: 4.68786  Sterimol/B3: 4.86852
  Sterimol/B4: 5.30933  Sterimol/L: 18.6185 
 
 Surface and Volume Properties
  Accessible surface: 605.074  Positive charged surface: 339.091  Negative charged surface: 265.983  Volume: 333.875
  Hydrophobic surface: 462.637  Hydrophilic surface: 142.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.