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CHEMBLOCK-ZINC04770027

 MMsINC code: MMs00577932
Type: Neutral
Formula: C19H16Cl2FN3O2
SMILES:   Clc1cc(Cl)ccc1Cn1nc(cc1NC(=O)COc1ccc(F)cc1)C
InChI:   InChI=1/C19H16Cl2FN3O2/c1-12-8-18(23-19(26)11-27-16-6-4-15(22)5-7-16)25(24-12)10-13-2-3-14(20)9-17(13)21/h2-9H,10-11H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=99.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.26 g/mol  logS: -5.91785  SlogP: 4.96962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610132  Sterimol/B1: 2.29864  Sterimol/B2: 3.86132  Sterimol/B3: 4.3834
  Sterimol/B4: 10.9136  Sterimol/L: 17.4572 
 
 Surface and Volume Properties
  Accessible surface: 650.253  Positive charged surface: 306.576  Negative charged surface: 343.678  Volume: 351.625
  Hydrophobic surface: 591.953  Hydrophilic surface: 58.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.