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PUBCHEM-ZINC00298026

 MMsINC code: MMs02651577
Type: Neutral
Formula: C20H16N2O3
SMILES:   Oc1cc(ccc1O)\C=N\NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H16N2O3/c23-18-11-6-14(12-19(18)24)13-21-22-20(25)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-13,23-24H,(H,22,25)/b21-13+

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Potential Energy
Epot(MMFF94)=119.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.359 g/mol  logS: -5.24063  SlogP: 3.5287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000987638  Sterimol/B1: 2.11318  Sterimol/B2: 2.28774  Sterimol/B3: 3.54052
  Sterimol/B4: 5.00939  Sterimol/L: 21.2585 
 
 Surface and Volume Properties
  Accessible surface: 612.513  Positive charged surface: 319.15  Negative charged surface: 282.292  Volume: 316.375
  Hydrophobic surface: 440.132  Hydrophilic surface: 172.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.