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PUBCHEM-ZINC04591810

 MMsINC code: MMs03138917
Type: Ionized
Formula: C7H7N2O5-
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)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.13176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.142 g/mol  logS: -0.36081  SlogP: -2.8373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930505  Sterimol/B1: 2.42297  Sterimol/B2: 2.84905  Sterimol/B3: 3.20718
  Sterimol/B4: 5.34497  Sterimol/L: 12.0359 
 
 Surface and Volume Properties
  Accessible surface: 352.663  Positive charged surface: 172.411  Negative charged surface: 180.252  Volume: 157
  Hydrophobic surface: 111.421  Hydrophilic surface: 241.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03138916
PUBCHEM-ZINC04591810