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PUBCHEM-ZINC05131804

 MMsINC code: MMs03206699
Type: Neutral
Formula: C4H9N3O3
SMILES:   OC(=O)CC(NC(=O)N)N
InChI:   InChI=1/C4H9N3O3/c5-2(1-3(8)9)7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-49.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.134 g/mol  logS: 0.83983  SlogP: -1.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119443  Sterimol/B1: 2.46696  Sterimol/B2: 2.57229  Sterimol/B3: 3.65784
  Sterimol/B4: 4.349  Sterimol/L: 11.2739 
 
 Surface and Volume Properties
  Accessible surface: 317.818  Positive charged surface: 212.601  Negative charged surface: 105.217  Volume: 123.5
  Hydrophobic surface: 47.4792  Hydrophilic surface: 270.3388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.