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ASINEX-ZINC00625930

MMsINC code: MMs00142484

Type: Neutral
Formula: C17H16ClN5O2
SMILES:   Clc1nc(nc(n1)Nc1ccc(OC)cc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C17H16ClN5O2/c1-24-13-7-3-11(4-8-13)19-16-21-15(18)22-17(23-16)20-12-5-9-14(25-2)10-6-12/h3-10H,1-2H3,(H2,19,20,21,22,23)

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Potential Energy
Epot(MMFF94)=32.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.801 g/mol  logS: -6.33111  SlogP: 4.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301703  Sterimol/B1: 2.57588  Sterimol/B2: 2.6149  Sterimol/B3: 3.80813
  Sterimol/B4: 6.15739  Sterimol/L: 19.4143 
 
 Surface and Volume Properties
  Accessible surface: 616.973  Positive charged surface: 392.118  Negative charged surface: 224.855  Volume: 319.75
  Hydrophobic surface: 499.531  Hydrophilic surface: 117.442
 
 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.