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CHEMBLOCK-ZINC04427545

 MMsINC code: MMs00551279
Type: Neutral
Formula: C20H17Cl2N3O2
SMILES:   Clc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(Cl)cc1)CCC2
InChI:   InChI=1/C20H17Cl2N3O2/c21-13-4-2-12(3-5-13)17-16-18(24-11-1-10-23(17)24)20(27)25(19(16)26)15-8-6-14(22)7-9-15/h2-9,16-18H,1,10-11H2/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.281 g/mol  logS: -4.94336  SlogP: 3.6245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096072  Sterimol/B1: 3.13892  Sterimol/B2: 4.61949  Sterimol/B3: 5.05776
  Sterimol/B4: 7.21095  Sterimol/L: 15.9957 
 
 Surface and Volume Properties
  Accessible surface: 592.766  Positive charged surface: 283.048  Negative charged surface: 309.718  Volume: 343.375
  Hydrophobic surface: 525.658  Hydrophilic surface: 67.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.