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IFLAB-ZINC04322985

 MMsINC code: MMs02041172
Type: Neutral
Formula: C19H16ClN5O
SMILES:   Clc1cc(-n2ncc3c2ncnc3Nc2ccc(OC)cc2)c(cc1)C
InChI:   InChI=1/C19H16ClN5O/c1-12-3-4-13(20)9-17(12)25-19-16(10-23-25)18(21-11-22-19)24-14-5-7-15(26-2)8-6-14/h3-11H,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=113.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.824 g/mol  logS: -5.92955  SlogP: 4.52952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170038  Sterimol/B1: 2.36572  Sterimol/B2: 2.52381  Sterimol/B3: 3.56763
  Sterimol/B4: 7.88381  Sterimol/L: 18.8843 
 
 Surface and Volume Properties
  Accessible surface: 609.644  Positive charged surface: 372.845  Negative charged surface: 231.14  Volume: 331.875
  Hydrophobic surface: 529.909  Hydrophilic surface: 79.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.