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NCID-ZINC01688252

 MMsINC code: MMs02320843
Type: Neutral
Formula: C4H9N3O2
SMILES:   OC(=O)C(NC(N)=N)C
InChI:   InChI=1/C4H9N3O2/c1-2(3(8)9)7-4(5)6/h2H,1H3,(H,8,9)(H4,5,6,7)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-23.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.135 g/mol  logS: -0.23413  SlogP: -1.05743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170132  Sterimol/B1: 2.57685  Sterimol/B2: 3.30855  Sterimol/B3: 3.43267
  Sterimol/B4: 3.63676  Sterimol/L: 9.78587 
 
 Surface and Volume Properties
  Accessible surface: 301.979  Positive charged surface: 197.171  Negative charged surface: 104.808  Volume: 118.625
  Hydrophobic surface: 57.9683  Hydrophilic surface: 244.0107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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.