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CHEMDIV-ZINC04171732

 MMsINC code: MMs00930585
Type: Neutral
Formula: C22H17N3O2
SMILES:   Oc1ccccc1-c1nc(nn1-c1ccccc1)\C=C\c1ccc(O)cc1
InChI:   InChI=1/C22H17N3O2/c26-18-13-10-16(11-14-18)12-15-21-23-22(19-8-4-5-9-20(19)27)25(24-21)17-6-2-1-3-7-17/h1-15,26-27H/b15-12+

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Potential Energy
Epot(MMFF94)=113.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.74211  SlogP: 4.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031714  Sterimol/B1: 2.72272  Sterimol/B2: 3.00134  Sterimol/B3: 3.80908
  Sterimol/B4: 9.11685  Sterimol/L: 17.8973 
 
 Surface and Volume Properties
  Accessible surface: 629.919  Positive charged surface: 346.391  Negative charged surface: 283.528  Volume: 344.625
  Hydrophobic surface: 508.78  Hydrophilic surface: 121.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.