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IFLAB-ZINC04272748

 MMsINC code: MMs02033206
Type: Neutral
Formula: C20H19ClN6O
SMILES:   Clc1cc(C)c(Nc2nc(nc3n(ncc23)C)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H19ClN6O/c1-12-10-13(21)4-9-17(12)24-18-16-11-22-27(2)19(16)26-20(25-18)23-14-5-7-15(28-3)8-6-14/h4-11H,1-3H3,(H2,23,24,25,26)

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Potential Energy
Epot(MMFF94)=99.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.866 g/mol  logS: -6.32775  SlogP: 5.18012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260178  Sterimol/B1: 2.5465  Sterimol/B2: 3.63426  Sterimol/B3: 5.3634
  Sterimol/B4: 7.14771  Sterimol/L: 18.0365 
 
 Surface and Volume Properties
  Accessible surface: 655.057  Positive charged surface: 421.665  Negative charged surface: 228.19  Volume: 362.875
  Hydrophobic surface: 579.101  Hydrophilic surface: 75.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.