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CHEMDIV-ZINC05139109

 MMsINC code: MMs00991341
Type: Neutral
Formula: C18H12ClFN4O
SMILES:   Clc1ccc(-n2ncc3c2N=CN(Cc2ccccc2F)C3=O)cc1
InChI:   InChI=1/C18H12ClFN4O/c19-13-5-7-14(8-6-13)24-17-15(9-22-24)18(25)23(11-21-17)10-12-3-1-2-4-16(12)20/h1-9,11H,10H2

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Potential Energy
Epot(MMFF94)=75.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.772 g/mol  logS: -5.24408  SlogP: 4.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713796  Sterimol/B1: 2.58225  Sterimol/B2: 3.33556  Sterimol/B3: 4.39928
  Sterimol/B4: 7.21772  Sterimol/L: 16.5839 
 
 Surface and Volume Properties
  Accessible surface: 560.605  Positive charged surface: 281.528  Negative charged surface: 279.077  Volume: 306.25
  Hydrophobic surface: 488.076  Hydrophilic surface: 72.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.