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PUBCHEM-ZINC05599439

 MMsINC code: MMs03319475
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)CN(N=O)C(CC)(C)c1ccccc1
InChI:   InChI=1/C12H16N2O3/c1-3-12(2,10-7-5-4-6-8-10)14(13-17)9-11(15)16/h4-8H,3,9H2,1-2H3,(H,15,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=89.0461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.41076  SlogP: 2.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23174  Sterimol/B1: 2.54678  Sterimol/B2: 2.79723  Sterimol/B3: 5.42805
  Sterimol/B4: 6.14638  Sterimol/L: 12.9976 
 
 Surface and Volume Properties
  Accessible surface: 424.055  Positive charged surface: 235.449  Negative charged surface: 188.605  Volume: 226.25
  Hydrophobic surface: 308.052  Hydrophilic surface: 116.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03319476
PUBCHEM-ZINC05599439