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ASINEX-ZINC00821905

 MMsINC code: MMs00181351
Type: Neutral
Formula: C23H19N5O3
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ccncc1)CC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C23H19N5O3/c1-15-5-4-6-17(13-15)25-20(29)14-28-19-8-3-2-7-18(19)21(23(28)31)26-27-22(30)16-9-11-24-12-10-16/h2-13H,14H2,1H3,(H,25,29)(H,27,30)/b26-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -5.2941  SlogP: 2.50942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538144  Sterimol/B1: 3.60794  Sterimol/B2: 3.97807  Sterimol/B3: 4.15175
  Sterimol/B4: 9.40291  Sterimol/L: 19.6366 
 
 Surface and Volume Properties
  Accessible surface: 700.927  Positive charged surface: 427.023  Negative charged surface: 273.904  Volume: 385.25
  Hydrophobic surface: 551.172  Hydrophilic surface: 149.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.