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CHEMDIV-ZINC07003491

 MMsINC code: MMs01070127
Type: Neutral
Formula: C22H18ClFN4O
SMILES:   Clc1ccc(cc1)CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1cc(F)ccc1
InChI:   InChI=1/C22H18ClFN4O/c1-13-10-19(22(29)25-12-15-6-8-16(23)9-7-15)20-14(2)27-28(21(20)26-13)18-5-3-4-17(24)11-18/h3-11H,12H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=94.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.864 g/mol  logS: -6.93447  SlogP: 5.02624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547575  Sterimol/B1: 1.969  Sterimol/B2: 3.32875  Sterimol/B3: 4.49573
  Sterimol/B4: 9.13771  Sterimol/L: 20.2272 
 
 Surface and Volume Properties
  Accessible surface: 675.031  Positive charged surface: 345.966  Negative charged surface: 323.411  Volume: 371.75
  Hydrophobic surface: 627.542  Hydrophilic surface: 47.489
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.