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ASINEX-ZINC00787123

 MMsINC code: MMs00164122
Type: Neutral
Formula: C22H18N4O
SMILES:   O=C(N)Cc1ccc(Nc2nnc(c3c2cccc3)-c2ccccc2)cc1
InChI:   InChI=1/C22H18N4O/c23-20(27)14-15-10-12-17(13-11-15)24-22-19-9-5-4-8-18(19)21(25-26-22)16-6-2-1-3-7-16/h1-13H,14H2,(H2,23,27)(H,24,26)

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Potential Energy
Epot(MMFF94)=134.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.413 g/mol  logS: -6.63779  SlogP: 4.06817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273664  Sterimol/B1: 2.87636  Sterimol/B2: 2.90087  Sterimol/B3: 3.39677
  Sterimol/B4: 9.10657  Sterimol/L: 18.2899 
 
 Surface and Volume Properties
  Accessible surface: 629.278  Positive charged surface: 354.154  Negative charged surface: 260.974  Volume: 342.625
  Hydrophobic surface: 478.169  Hydrophilic surface: 151.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.