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NCID-ZINC01566865

 MMsINC code: MMs02228031
Type: Neutral
Formula: C4H9N3O3
SMILES:   OC(=O)C(N)CC(=O)NN
InChI:   InChI=1/C4H9N3O3/c5-2(4(9)10)1-3(8)7-6/h2H,1,5-6H2,(H,7,8)(H,9,10)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=48.8338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.134 g/mol  logS: 0.58185  SlogP: -2.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789648  Sterimol/B1: 2.57309  Sterimol/B2: 2.63121  Sterimol/B3: 3.15584
  Sterimol/B4: 4.21363  Sterimol/L: 10.8327 
 
 Surface and Volume Properties
  Accessible surface: 324.745  Positive charged surface: 220.002  Negative charged surface: 104.743  Volume: 126.25
  Hydrophobic surface: 48.6498  Hydrophilic surface: 276.0952
 
 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.