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ASINEX-ZINC05001893

 MMsINC code: MMs00431177
Type: Neutral
Formula: C19H18ClN5O2
SMILES:   Clc1ccc(cc1)-c1nc([nH]n1)C(NC(=O)Nc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C19H18ClN5O2/c1-11(17-23-18(25-24-17)13-6-8-15(20)9-7-13)21-19(27)22-16-5-3-4-14(10-16)12(2)26/h3-11H,1-2H3,(H2,21,22,27)(H,23,24,25)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.839 g/mol  logS: -5.68584  SlogP: 4.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239725  Sterimol/B1: 2.35494  Sterimol/B2: 2.46565  Sterimol/B3: 4.16909
  Sterimol/B4: 7.65131  Sterimol/L: 20.6223 
 
 Surface and Volume Properties
  Accessible surface: 663.047  Positive charged surface: 352.59  Negative charged surface: 310.457  Volume: 348.25
  Hydrophobic surface: 483.011  Hydrophilic surface: 180.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.