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PUBCHEM-ZINC06096604

 MMsINC code: MMs03542710
Type: Neutral
Formula: C21H18N2O3
SMILES:   Oc1ccc(N=Nc2ccccc2)cc1C(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C21H18N2O3/c24-20-12-11-17(23-22-16-9-5-2-6-10-16)14-18(20)19(21(25)26)13-15-7-3-1-4-8-15/h1-12,14,19,24H,13H2,(H,25,26)/b23-22+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=97.4118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -4.65053  SlogP: 5.21847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509683  Sterimol/B1: 2.93048  Sterimol/B2: 3.34185  Sterimol/B3: 5.42518
  Sterimol/B4: 7.34797  Sterimol/L: 18.8163 
 
 Surface and Volume Properties
  Accessible surface: 623.119  Positive charged surface: 343.925  Negative charged surface: 279.194  Volume: 332.375
  Hydrophobic surface: 515.406  Hydrophilic surface: 107.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03542711
PUBCHEM-ZINC06096604