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PUBCHEM-ZINC03649889

 MMsINC code: MMs03033636
Type: Neutral
Formula: C5H11N3O4
SMILES:   O(NC(=O)N)CCC(N)C(O)=O
InChI:   InChI=1/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.16 g/mol  logS: 0.14615  SlogP: -1.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050305  Sterimol/B1: 2.57436  Sterimol/B2: 2.88415  Sterimol/B3: 3.10989
  Sterimol/B4: 4.14411  Sterimol/L: 13.1357 
 
 Surface and Volume Properties
  Accessible surface: 373.293  Positive charged surface: 248.769  Negative charged surface: 124.524  Volume: 152.75
  Hydrophobic surface: 81.3014  Hydrophilic surface: 291.9916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.