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ASINEX-ZINC00751816

 MMsINC code: MMs00156398
Type: Neutral
Formula: C22H16N4O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccccc1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H16N4O/c1-15-24-21-19(14-23-26(21)17-10-3-2-4-11-17)22(27)25(15)20-13-7-9-16-8-5-6-12-18(16)20/h2-14H,1H3

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Potential Energy
Epot(MMFF94)=129.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.397 g/mol  logS: -6.25973  SlogP: 4.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121693  Sterimol/B1: 2.47649  Sterimol/B2: 2.51422  Sterimol/B3: 6.11701
  Sterimol/B4: 6.2172  Sterimol/L: 16.7015 
 
 Surface and Volume Properties
  Accessible surface: 593.897  Positive charged surface: 313.216  Negative charged surface: 274.433  Volume: 336.75
  Hydrophobic surface: 544.057  Hydrophilic surface: 49.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.