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IBS-ZINC02219599

 MMsINC code: MMs01806748
Type: Neutral
Formula: C19H14ClFN4
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(Nc1ccc(F)cc1)=CC(=N2)C
InChI:   InChI=1/C19H14ClFN4/c1-12-10-18(24-16-8-6-15(21)7-9-16)25-19(23-12)17(11-22-25)13-2-4-14(20)5-3-13/h2-11,24H,1H3

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Potential Energy
Epot(MMFF94)=115.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.8 g/mol  logS: -6.31181  SlogP: 5.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952893  Sterimol/B1: 2.02722  Sterimol/B2: 3.55777  Sterimol/B3: 3.87887
  Sterimol/B4: 8.50467  Sterimol/L: 17.3129 
 
 Surface and Volume Properties
  Accessible surface: 589.13  Positive charged surface: 303.978  Negative charged surface: 285.152  Volume: 319.875
  Hydrophobic surface: 548.6  Hydrophilic surface: 40.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.