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ASINEX-ZINC00870968

 MMsINC code: MMs00201700
Type: Tautomer
Formula: C23H17ClN2O4
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H17ClN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,27-28H,13H2/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.852 g/mol  logS: -4.7447  SlogP: 4.4244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191215  Sterimol/B1: 3.51024  Sterimol/B2: 4.5606  Sterimol/B3: 5.50753
  Sterimol/B4: 6.02473  Sterimol/L: 15.1198 
 
 Surface and Volume Properties
  Accessible surface: 586.262  Positive charged surface: 326.905  Negative charged surface: 259.358  Volume: 370.25
  Hydrophobic surface: 402.345  Hydrophilic surface: 183.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00201698
ASINEX-ZINC00870968