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CHEMDIV-ZINC00197929

 MMsINC code: MMs00838056
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1cc(ccc1OC)CC1=NNC(=O)c2c1cccc2
InChI:   InChI=1/C17H16N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(20)19-18-14/h3-8,10H,9H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=108.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.12158  SlogP: 2.39397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136053  Sterimol/B1: 2.22759  Sterimol/B2: 3.93816  Sterimol/B3: 4.85753
  Sterimol/B4: 7.17651  Sterimol/L: 16.188 
 
 Surface and Volume Properties
  Accessible surface: 539.992  Positive charged surface: 379.495  Negative charged surface: 160.497  Volume: 282.625
  Hydrophobic surface: 428.411  Hydrophilic surface: 111.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.