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PUBCHEM-ZINC00223079

 MMsINC code: MMs02641992
Type: Neutral
Formula: C12H10N2O4
SMILES:   o1cccc1\C=N\NC(=O)c1ccc(O)cc1O
InChI:   InChI=1/C12H10N2O4/c15-8-3-4-10(11(16)6-8)12(17)14-13-7-9-2-1-5-18-9/h1-7,15-16H,(H,14,17)/b13-7+

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Potential Energy
Epot(MMFF94)=79.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.222 g/mol  logS: -2.56582  SlogP: 1.4547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00267992  Sterimol/B1: 2.17388  Sterimol/B2: 2.24644  Sterimol/B3: 3.82846
  Sterimol/B4: 4.52165  Sterimol/L: 16.5541 
 
 Surface and Volume Properties
  Accessible surface: 468.372  Positive charged surface: 262.175  Negative charged surface: 206.197  Volume: 218.25
  Hydrophobic surface: 287.779  Hydrophilic surface: 180.593
 
 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.