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ASINEX-ZINC00185357

 MMsINC code: MMs00087497
Type: Neutral
Formula: C14H18ClN5O
SMILES:   Clc1nc(nc(n1)NC(C)(C)C)Nc1ccccc1OC
InChI:   InChI=1/C14H18ClN5O/c1-14(2,3)20-13-18-11(15)17-12(19-13)16-9-7-5-6-8-10(9)21-4/h5-8H,1-4H3,(H2,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=13.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.785 g/mol  logS: -5.4385  SlogP: 3.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401903  Sterimol/B1: 2.03946  Sterimol/B2: 4.83493  Sterimol/B3: 4.91183
  Sterimol/B4: 5.34346  Sterimol/L: 15.5067 
 
 Surface and Volume Properties
  Accessible surface: 550.362  Positive charged surface: 353.446  Negative charged surface: 196.916  Volume: 285.375
  Hydrophobic surface: 412.301  Hydrophilic surface: 138.061
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.