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CHEMDIV-ZINC00756744

 MMsINC code: MMs00858657
Type: Neutral
Formula: C19H16ClN5O2
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(OC)cc2)ccc1OC
InChI:   InChI=1/C19H16ClN5O2/c1-26-14-6-4-13(5-7-14)25-19-15(10-23-25)18(21-11-22-19)24-12-3-8-17(27-2)16(20)9-12/h3-11H,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=121.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.823 g/mol  logS: -5.81946  SlogP: 4.2297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019392  Sterimol/B1: 2.54458  Sterimol/B2: 3.07322  Sterimol/B3: 4.49961
  Sterimol/B4: 6.33381  Sterimol/L: 21.2612 
 
 Surface and Volume Properties
  Accessible surface: 628.765  Positive charged surface: 414.956  Negative charged surface: 208.539  Volume: 343.625
  Hydrophobic surface: 541.946  Hydrophilic surface: 86.819
 
 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.