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IFLAB-ZINC04322988

 MMsINC code: MMs02041173
Type: Neutral
Formula: C20H18ClN5O2
SMILES:   Clc1cc(-n2ncc3c2ncnc3Nc2cc(OC)ccc2OC)c(cc1)C
InChI:   InChI=1/C20H18ClN5O2/c1-12-4-5-13(21)8-17(12)26-20-15(10-24-26)19(22-11-23-20)25-16-9-14(27-2)6-7-18(16)28-3/h4-11H,1-3H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=133.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.85 g/mol  logS: -5.97993  SlogP: 4.53812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161645  Sterimol/B1: 2.42484  Sterimol/B2: 3.51418  Sterimol/B3: 3.95212
  Sterimol/B4: 7.84238  Sterimol/L: 17.4992 
 
 Surface and Volume Properties
  Accessible surface: 652.727  Positive charged surface: 433.743  Negative charged surface: 213.082  Volume: 357.625
  Hydrophobic surface: 572.781  Hydrophilic surface: 79.946
 
 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.