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ASINEX-ZINC04965306

 MMsINC code: MMs00414367
Type: Neutral
Formula: C17H19ClN4O2
SMILES:   Clc1cc(NC(=O)C2CCN(CC2)c2nccnc2)c(OC)cc1
InChI:   InChI=1/C17H19ClN4O2/c1-24-15-3-2-13(18)10-14(15)21-17(23)12-4-8-22(9-5-12)16-11-19-6-7-20-16/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.818 g/mol  logS: -2.19723  SlogP: 2.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506526  Sterimol/B1: 2.49499  Sterimol/B2: 2.91547  Sterimol/B3: 4.36802
  Sterimol/B4: 8.45862  Sterimol/L: 17.9858 
 
 Surface and Volume Properties
  Accessible surface: 591.368  Positive charged surface: 429.468  Negative charged surface: 161.9  Volume: 318
  Hydrophobic surface: 518.454  Hydrophilic surface: 72.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.