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ALFAAESAR-ZINC00895194

 MMsINC code: MMs00021111
Type: Ionized
Formula: C5H5N2O4-
SMILES:   O=C1NC(=O)NC(C1)C(=O)[O-]
InChI:   InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-18.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.105 g/mol  logS: -0.27869  SlogP: -2.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920755  Sterimol/B1: 2.57233  Sterimol/B2: 2.74073  Sterimol/B3: 3.1951
  Sterimol/B4: 5.27488  Sterimol/L: 8.98869 
 
 Surface and Volume Properties
  Accessible surface: 296.443  Positive charged surface: 148.049  Negative charged surface: 148.394  Volume: 121.375
  Hydrophobic surface: 56.6745  Hydrophilic surface: 239.7685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00021110
ALFAAESAR-ZINC00895194