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SIAL-ZINC04523456

 MMsINC code: MMs03916794
Type: Neutral
Formula: C5H8N3O4-
SMILES:   O(C(=O)[CH-]N=N)CC(N)C(O)=O
InChI:   InChI=1/C5H8N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,7H,2,6H2,(H,10,11)/q-1/b8-7+/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=13.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: 0.18714  SlogP: -0.86574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497845  Sterimol/B1: 2.57226  Sterimol/B2: 2.75957  Sterimol/B3: 3.17171
  Sterimol/B4: 4.16679  Sterimol/L: 13.0271 
 
 Surface and Volume Properties
  Accessible surface: 367.952  Positive charged surface: 184.257  Negative charged surface: 183.695  Volume: 144.875
  Hydrophobic surface: 67.4537  Hydrophilic surface: 300.4983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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.