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COMGENEX-ZINC04796628

 MMsINC code: MMs01162101
Type: Neutral
Formula: C21H16ClFN4O
SMILES:   Clc1ccc(-n2nc(cc2C(=O)Nc2ccc(F)cc2)-c2n(ccc2)C)cc1
InChI:   InChI=1/C21H16ClFN4O/c1-26-12-2-3-19(26)18-13-20(21(28)24-16-8-6-15(23)7-9-16)27(25-18)17-10-4-14(22)5-11-17/h2-13H,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=95.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.837 g/mol  logS: -5.39218  SlogP: 5.2818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047814  Sterimol/B1: 2.69364  Sterimol/B2: 2.87772  Sterimol/B3: 3.5695
  Sterimol/B4: 11.37  Sterimol/L: 16.9693 
 
 Surface and Volume Properties
  Accessible surface: 649.147  Positive charged surface: 318.198  Negative charged surface: 330.949  Volume: 355.5
  Hydrophobic surface: 582.386  Hydrophilic surface: 66.761
 
 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.