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PUBCHEM-ZINC06095523

 MMsINC code: MMs03541602
Type: Neutral
Formula: C19H14N2O3
SMILES:   Oc1ccc(N=Nc2ccccc2-c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C19H14N2O3/c22-14-11-9-13(10-12-14)20-21-18-8-4-3-6-16(18)15-5-1-2-7-17(15)19(23)24/h1-12,22H,(H,23,24)/b21-20+

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Potential Energy
Epot(MMFF94)=98.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.332 g/mol  logS: -5.31151  SlogP: 5.1728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136683  Sterimol/B1: 2.35033  Sterimol/B2: 3.29567  Sterimol/B3: 6.47138
  Sterimol/B4: 8.85128  Sterimol/L: 13.8617 
 
 Surface and Volume Properties
  Accessible surface: 547.52  Positive charged surface: 306.356  Negative charged surface: 239.779  Volume: 298.375
  Hydrophobic surface: 428.687  Hydrophilic surface: 118.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03541603
PUBCHEM-ZINC06095523