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CHEMBRIDGE-ZINC02890198

 MMsINC code: MMs00736546
Type: Neutral
Formula: C17H16N2O3
SMILES:   o1nc(nc1-c1cc(OC)ccc1)-c1ccccc1OCC
InChI:   InChI=1/C17H16N2O3/c1-3-21-15-10-5-4-9-14(15)16-18-17(22-19-16)12-7-6-8-13(11-12)20-2/h4-11H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=94.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -6.46554  SlogP: 3.8109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00631841  Sterimol/B1: 2.0572  Sterimol/B2: 2.37836  Sterimol/B3: 2.37914
  Sterimol/B4: 8.92518  Sterimol/L: 16.3854 
 
 Surface and Volume Properties
  Accessible surface: 558.537  Positive charged surface: 361.229  Negative charged surface: 197.308  Volume: 289.125
  Hydrophobic surface: 481.847  Hydrophilic surface: 76.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.