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NCID-ZINC01704875

 MMsINC code: MMs02333547
Type: Neutral
Formula: C12H16N2O3
SMILES:   O(C(=O)c1ccc(cc1)C(NC)=N)CCOC
InChI:   InChI=1/C12H16N2O3/c1-14-11(13)9-3-5-10(6-4-9)12(15)17-8-7-16-2/h3-6H,7-8H2,1-2H3,(H2,13,14)

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Potential Energy
Epot(MMFF94)=50.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.25614  SlogP: 1.03457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168147  Sterimol/B1: 2.82553  Sterimol/B2: 2.92241  Sterimol/B3: 4.30772
  Sterimol/B4: 4.61886  Sterimol/L: 15.8433 
 
 Surface and Volume Properties
  Accessible surface: 489.78  Positive charged surface: 369.543  Negative charged surface: 120.237  Volume: 233.875
  Hydrophobic surface: 387.443  Hydrophilic surface: 102.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.