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PUBCHEM-ZINC04591810

 MMsINC code: MMs03138916
Type: Neutral
Formula: C7H8N2O5
SMILES:   O=C1NC(=O)N(C=C1)CC(O)C(O)=O
InChI:   InChI=1/C7H8N2O5/c10-4(6(12)13)3-9-2-1-5(11)8-7(9)14/h1-2,4,10H,3H2,(H,12,13)(H,8,11,14)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.15 g/mol  logS: -0.10036  SlogP: -1.5026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660232  Sterimol/B1: 2.41112  Sterimol/B2: 2.70627  Sterimol/B3: 3.07667
  Sterimol/B4: 5.12894  Sterimol/L: 12.0646 
 
 Surface and Volume Properties
  Accessible surface: 355.378  Positive charged surface: 199.309  Negative charged surface: 156.068  Volume: 157.875
  Hydrophobic surface: 114.147  Hydrophilic surface: 241.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03138917
PUBCHEM-ZINC04591810