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ASINEX-ZINC00363651

 MMsINC code: MMs00124589
Type: Tautomer
Formula: C15H9Cl2N3O2
SMILES:   Clc1cc2nc(oc2cc1)/C(=C\Nc1ncc(Cl)cc1)/C=O
InChI:   InChI=1/C15H9Cl2N3O2/c16-10-1-3-13-12(5-10)20-15(22-13)9(8-21)6-18-14-4-2-11(17)7-19-14/h1-8H,(H,18,19)/b9-6+

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Potential Energy
Epot(MMFF94)=72.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.162 g/mol  logS: -4.24748  SlogP: 4.1815  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.70865e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09791  Sterimol/B3: 2.64747
  Sterimol/B4: 6.96979  Sterimol/L: 18.6975 
 
 Surface and Volume Properties
  Accessible surface: 547.186  Positive charged surface: 249.905  Negative charged surface: 297.28  Volume: 278.75
  Hydrophobic surface: 415.148  Hydrophilic surface: 132.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00124588
ASINEX-ZINC00363651