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PUBCHEM-ZINC05829482

 MMsINC code: MMs03404599
Type: Neutral
Formula: C5H11N3O3
SMILES:   OCC(NC(=O)CN)C(=O)N
InChI:   InChI=1/C5H11N3O3/c6-1-4(10)8-3(2-9)5(7)11/h3,9H,1-2,6H2,(H2,7,11)(H,8,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=45.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.161 g/mol  logS: 0.46951  SlogP: -3.0925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916534  Sterimol/B1: 2.41912  Sterimol/B2: 2.51817  Sterimol/B3: 3.5639
  Sterimol/B4: 4.90867  Sterimol/L: 10.6326 
 
 Surface and Volume Properties
  Accessible surface: 351.675  Positive charged surface: 264.999  Negative charged surface: 86.6761  Volume: 145.5
  Hydrophobic surface: 105.017  Hydrophilic surface: 246.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03404600
PUBCHEM-ZINC05829482