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CHEMDIV-ZINC02296267

MMsINC code: MMs00873300

Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1nc(nc(n1)Nc1ccccc1OCC)Nc1ccccc1OCC
InChI:   InChI=1/C19H20ClN5O2/c1-3-26-15-11-7-5-9-13(15)21-18-23-17(20)24-19(25-18)22-14-10-6-8-12-16(14)27-4-2/h5-12H,3-4H2,1-2H3,(H2,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=46.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -6.98553  SlogP: 4.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141834  Sterimol/B1: 2.05372  Sterimol/B2: 2.85047  Sterimol/B3: 3.24633
  Sterimol/B4: 9.72821  Sterimol/L: 16.7535 
 
 Surface and Volume Properties
  Accessible surface: 675.825  Positive charged surface: 419.275  Negative charged surface: 256.55  Volume: 356.25
  Hydrophobic surface: 531.504  Hydrophilic surface: 144.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.