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PUBCHEM-ZINC05851059

 MMsINC code: MMs03416772
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(CC(O)=O)CN(N=O)CC
InChI:   InChI=1/C6H12N2O4/c1-2-8(7-12)4-5(9)3-6(10)11/h5,9H,2-4H2,1H3,(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=23.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.20674  SlogP: -0.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108068  Sterimol/B1: 2.28111  Sterimol/B2: 2.66628  Sterimol/B3: 3.46189
  Sterimol/B4: 5.33147  Sterimol/L: 12.0383 
 
 Surface and Volume Properties
  Accessible surface: 365.534  Positive charged surface: 224.839  Negative charged surface: 140.695  Volume: 158.375
  Hydrophobic surface: 214.589  Hydrophilic surface: 150.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03416773
PUBCHEM-ZINC05851059