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CHEMBRIDGE-ZINC00434361

 MMsINC code: MMs00613922
Type: Neutral
Formula: C12H13N3O3
SMILES:   o1c(ccc1N(C)C)\C=N\NC(=O)c1occc1
InChI:   InChI=1/C12H13N3O3/c1-15(2)11-6-5-9(18-11)8-13-14-12(16)10-4-3-7-17-10/h3-8H,1-2H3,(H,14,16)/b13-8+

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Potential Energy
Epot(MMFF94)=56.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -3.27996  SlogP: 1.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0051281  Sterimol/B1: 2.51264  Sterimol/B2: 2.51305  Sterimol/B3: 3.86466
  Sterimol/B4: 5.10116  Sterimol/L: 16.9736 
 
 Surface and Volume Properties
  Accessible surface: 512.794  Positive charged surface: 345.236  Negative charged surface: 167.558  Volume: 235.5
  Hydrophobic surface: 398.873  Hydrophilic surface: 113.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.