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CHEMBLOCK-ZINC04709193

 MMsINC code: MMs00571828
Type: Neutral
Formula: C12H16N2O3
SMILES:   O1C(C)(C(O)(N(CC)C1=O)C)c1cccnc1
InChI:   InChI=1/C12H16N2O3/c1-4-14-10(15)17-11(2,12(14,3)16)9-6-5-7-13-8-9/h5-8,16H,4H2,1-3H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.22759  SlogP: 1.7889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183502  Sterimol/B1: 3.43108  Sterimol/B2: 3.45714  Sterimol/B3: 3.8859
  Sterimol/B4: 4.43884  Sterimol/L: 13.044 
 
 Surface and Volume Properties
  Accessible surface: 422.995  Positive charged surface: 277.464  Negative charged surface: 145.531  Volume: 225.5
  Hydrophobic surface: 279.621  Hydrophilic surface: 143.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.