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CHEMDIV-ZINC06932556

 MMsINC code: MMs01064074
Type: Neutral
Formula: C18H20ClN5O2
SMILES:   Clc1cc(Nc2ncnc3n4CCCCCc4nc23)c(OC)cc1OC
InChI:   InChI=1/C18H20ClN5O2/c1-25-13-9-14(26-2)12(8-11(13)19)22-17-16-18(21-10-20-17)24-7-5-3-4-6-15(24)23-16/h8-10H,3-7H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=117.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.844 g/mol  logS: -4.75358  SlogP: 4.23327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241886  Sterimol/B1: 2.39645  Sterimol/B2: 2.48455  Sterimol/B3: 3.92666
  Sterimol/B4: 8.51871  Sterimol/L: 18.4881 
 
 Surface and Volume Properties
  Accessible surface: 616.989  Positive charged surface: 470.223  Negative charged surface: 146.766  Volume: 335.875
  Hydrophobic surface: 519.987  Hydrophilic surface: 97.002
 
 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.