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ASINEX-ZINC04837821

 MMsINC code: MMs00376359
Type: Neutral
Formula: C12H16N2O3
SMILES:   o1nc(c/2c1CC(C\C\2=N\OC(=O)C)(C)C)C
InChI:   InChI=1/C12H16N2O3/c1-7-11-9(14-16-8(2)15)5-12(3,4)6-10(11)17-13-7/h5-6H2,1-4H3/b14-9-

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Potential Energy
Epot(MMFF94)=108.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.63114  SlogP: 2.22259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977687  Sterimol/B1: 3.25963  Sterimol/B2: 3.36358  Sterimol/B3: 3.8351
  Sterimol/B4: 6.08453  Sterimol/L: 12.7064 
 
 Surface and Volume Properties
  Accessible surface: 431.045  Positive charged surface: 259.284  Negative charged surface: 171.761  Volume: 223.375
  Hydrophobic surface: 313.084  Hydrophilic surface: 117.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.