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ASINEX-ZINC04847918

 MMsINC code: MMs00378244
Type: Tautomer
Formula: C17H25ClN6
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C17H25ClN6/c1-17(2,3)24-16(19-20-21-24)15(13-5-7-14(18)8-6-13)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.882 g/mol  logS: -2.46329  SlogP: 2.8253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182473  Sterimol/B1: 2.35379  Sterimol/B2: 2.47017  Sterimol/B3: 5.92895
  Sterimol/B4: 10.6527  Sterimol/L: 13.2903 
 
 Surface and Volume Properties
  Accessible surface: 567.985  Positive charged surface: 353.054  Negative charged surface: 182.511  Volume: 335.625
  Hydrophobic surface: 499.29  Hydrophilic surface: 68.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00378243
ASINEX-ZINC04847918