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CHEMDIV-ZINC00266275

 MMsINC code: MMs00848288
Type: Neutral
Formula: C12H12N2O4
SMILES:   o1nc(cc1C(=O)N)-c1cc(OC)ccc1OC
InChI:   InChI=1/C12H12N2O4/c1-16-7-3-4-10(17-2)8(5-7)9-6-11(12(13)15)18-14-9/h3-6H,1-2H3,(H2,13,15)

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Potential Energy
Epot(MMFF94)=69.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -2.93221  SlogP: 1.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0093097  Sterimol/B1: 2.37488  Sterimol/B2: 2.37743  Sterimol/B3: 2.50047
  Sterimol/B4: 8.32919  Sterimol/L: 14.3158 
 
 Surface and Volume Properties
  Accessible surface: 458.819  Positive charged surface: 318.658  Negative charged surface: 140.16  Volume: 224.5
  Hydrophobic surface: 310.202  Hydrophilic surface: 148.617
 
 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.