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PUBCHEM-ZINC06031803

 MMsINC code: MMs03504428
Type: Neutral
Formula: C5H8N2O4
SMILES:   O1CN(N=O)C(C(O)=O)C1C
InChI:   InChI=1/C5H8N2O4/c1-3-4(5(8)9)7(6-10)2-11-3/h3-4H,2H2,1H3,(H,8,9)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=32.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.129 g/mol  logS: -0.11086  SlogP: -0.2008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198815  Sterimol/B1: 2.32719  Sterimol/B2: 2.72965  Sterimol/B3: 3.26336
  Sterimol/B4: 5.69907  Sterimol/L: 9.40268 
 
 Surface and Volume Properties
  Accessible surface: 319.732  Positive charged surface: 178.708  Negative charged surface: 141.024  Volume: 131.625
  Hydrophobic surface: 179.545  Hydrophilic surface: 140.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs03504429
PUBCHEM-ZINC06031803