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PUBCHEM-ZINC06067023

 MMsINC code: MMs03519938
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-/m0/s1

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Potential Energy
Epot(MMFF94)=39.7003 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: 0.167274  Sterimol/B1: 2.50549  Sterimol/B2: 2.63275  Sterimol/B3: 3.43517
  Sterimol/B4: 4.71906  Sterimol/L: 9.11226 
 
 Surface and Volume Properties
  Accessible surface: 310.101  Positive charged surface: 176.218  Negative charged surface: 133.882  Volume: 130.625
  Hydrophobic surface: 183.734  Hydrophilic surface: 126.367
 
 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


MMs03519939
PUBCHEM-ZINC06067023