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IFLAB-ZINC04374976

 MMsINC code: MMs02049745
Type: Neutral
Formula: C15H17ClN6O2
SMILES:   Clc1cc(Nc2nc(NCCO)c3c(n2)n(nc3)C)ccc1OC
InChI:   InChI=1/C15H17ClN6O2/c1-22-14-10(8-18-22)13(17-5-6-23)20-15(21-14)19-9-3-4-12(24-2)11(16)7-9/h3-4,7-8,23H,5-6H2,1-2H3,(H2,17,19,20,21)

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Potential Energy
Epot(MMFF94)=69.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.794 g/mol  logS: -4.14088  SlogP: 2.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405852  Sterimol/B1: 2.79841  Sterimol/B2: 3.59928  Sterimol/B3: 3.94452
  Sterimol/B4: 8.90858  Sterimol/L: 16.1476 
 
 Surface and Volume Properties
  Accessible surface: 583.449  Positive charged surface: 426.066  Negative charged surface: 151.901  Volume: 310.625
  Hydrophobic surface: 446.275  Hydrophilic surface: 137.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.