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PUBCHEM-ZINC05457059

 MMsINC code: MMs03275148
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)C(N(N=O)C)C(C)C
InChI:   InChI=1/C6H12N2O3/c1-4(2)5(6(9)10)8(3)7-11/h4-5H,1-3H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: -0.51742  SlogP: 0.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225066  Sterimol/B1: 2.92326  Sterimol/B2: 3.72399  Sterimol/B3: 3.74811
  Sterimol/B4: 4.85362  Sterimol/L: 9.15827 
 
 Surface and Volume Properties
  Accessible surface: 336.992  Positive charged surface: 216.678  Negative charged surface: 120.314  Volume: 149
  Hydrophobic surface: 220.391  Hydrophilic surface: 116.601
 
 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


MMs03275149
PUBCHEM-ZINC05457059