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ASINEX-ZINC04503310

 MMsINC code: MMs00344756
Type: Neutral
Formula: C17H15ClN4O2
SMILES:   Clc1ccc(-n2nc(C)c(N=Nc3ccccc3OC)c2O)cc1
InChI:   InChI=1/C17H15ClN4O2/c1-11-16(20-19-14-5-3-4-6-15(14)24-2)17(23)22(21-11)13-9-7-12(18)8-10-13/h3-10,23H,1-2H3/b20-19+

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Potential Energy
Epot(MMFF94)=117.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.786 g/mol  logS: -4.47896  SlogP: 4.96372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181391  Sterimol/B1: 2.11741  Sterimol/B2: 2.60189  Sterimol/B3: 2.91355
  Sterimol/B4: 9.59871  Sterimol/L: 17.6866 
 
 Surface and Volume Properties
  Accessible surface: 597.389  Positive charged surface: 333.586  Negative charged surface: 263.803  Volume: 312.125
  Hydrophobic surface: 554.069  Hydrophilic surface: 43.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.