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PUBCHEM-ZINC02182897

 MMsINC code: MMs02882594
Type: Neutral
Formula: C23H21ClN4O
SMILES:   Clc1c(cc(Oc2nc(nc(-n3nc(cc3C)C)c2)-c2ccccc2)cc1C)C
InChI:   InChI=1/C23H21ClN4O/c1-14-10-19(11-15(2)22(14)24)29-21-13-20(28-17(4)12-16(3)27-28)25-23(26-21)18-8-6-5-7-9-18/h5-13H,1-4H3

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Potential Energy
Epot(MMFF94)=95.0441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.901 g/mol  logS: -7.21455  SlogP: 6.00868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957652  Sterimol/B1: 2.19444  Sterimol/B2: 5.08371  Sterimol/B3: 6.70649
  Sterimol/B4: 7.69955  Sterimol/L: 17.565 
 
 Surface and Volume Properties
  Accessible surface: 677.824  Positive charged surface: 371.893  Negative charged surface: 300.889  Volume: 390.125
  Hydrophobic surface: 634.069  Hydrophilic surface: 43.755
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.