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CHEMDIV-ZINC06936862

 MMsINC code: MMs01064933
Type: Neutral
Formula: C17H18ClN5O2
SMILES:   Clc1cc(Nc2ncnc3n4CCCCc4nc23)c(OC)cc1OC
InChI:   InChI=1/C17H18ClN5O2/c1-24-12-8-13(25-2)11(7-10(12)18)21-16-15-17(20-9-19-16)23-6-4-3-5-14(23)22-15/h7-9H,3-6H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=102.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.817 g/mol  logS: -4.55181  SlogP: 3.84317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173624  Sterimol/B1: 2.40781  Sterimol/B2: 2.50132  Sterimol/B3: 3.37205
  Sterimol/B4: 8.59517  Sterimol/L: 18.1416 
 
 Surface and Volume Properties
  Accessible surface: 596.911  Positive charged surface: 459.477  Negative charged surface: 137.434  Volume: 319.125
  Hydrophobic surface: 498.812  Hydrophilic surface: 98.099
 
 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.