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PUBCHEM-ZINC03650917

 MMsINC code: MMs03033987
Type: Neutral
Formula: C6H14N2O3
SMILES:   OC(C(N)C(O)C)C(N)C=O
InChI:   InChI=1/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=59.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 1.07206  SlogP: -2.4184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148853  Sterimol/B1: 2.93189  Sterimol/B2: 3.18783  Sterimol/B3: 3.54251
  Sterimol/B4: 3.90893  Sterimol/L: 11.2031 
 
 Surface and Volume Properties
  Accessible surface: 337.959  Positive charged surface: 244.845  Negative charged surface: 93.114  Volume: 153.875
  Hydrophobic surface: 122.141  Hydrophilic surface: 215.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.