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ALFAAESAR-ZINC00895194

 MMsINC code: MMs00021110
Type: Neutral
Formula: C5H6N2O4
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)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-21.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.113 g/mol  logS: -0.01824  SlogP: -1.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864231  Sterimol/B1: 2.55593  Sterimol/B2: 2.84692  Sterimol/B3: 3.26534
  Sterimol/B4: 5.05859  Sterimol/L: 9.65663 
 
 Surface and Volume Properties
  Accessible surface: 304.738  Positive charged surface: 171.701  Negative charged surface: 133.037  Volume: 122.25
  Hydrophobic surface: 57.4662  Hydrophilic surface: 247.2718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00021111
ALFAAESAR-ZINC00895194