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ACROSORGANICS-ZINC00057421

 MMsINC code: MMs00003473
Type: Neutral
Formula: C12H12N2O3
SMILES:   O=C1c2ccc(nc2N(C=C1C(O)=O)CC)C
InChI:   InChI=1/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=37.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.73776  SlogP: 1.38112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485314  Sterimol/B1: 2.09499  Sterimol/B2: 2.49529  Sterimol/B3: 3.44166
  Sterimol/B4: 7.92874  Sterimol/L: 12.761 
 
 Surface and Volume Properties
  Accessible surface: 428.27  Positive charged surface: 272.361  Negative charged surface: 155.909  Volume: 214.25
  Hydrophobic surface: 261.832  Hydrophilic surface: 166.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00003474
ACROSORGANICS-ZINC00057421