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PUBCHEM-ZINC05561003

 MMsINC code: MMs03307236
Type: Ionized
Formula: C6H11N2O3-
SMILES:   O=C([O-])C(NC(=O)N)CCC
InChI:   InChI=1/C6H12N2O3/c1-2-3-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.165 g/mol  logS: -1.01081  SlogP: -1.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144223  Sterimol/B1: 2.5788  Sterimol/B2: 2.73767  Sterimol/B3: 3.47197
  Sterimol/B4: 6.15893  Sterimol/L: 9.95748 
 
 Surface and Volume Properties
  Accessible surface: 348.529  Positive charged surface: 219.832  Negative charged surface: 128.697  Volume: 148.75
  Hydrophobic surface: 128.069  Hydrophilic surface: 220.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03307235
PUBCHEM-ZINC05561003