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NCID-ZINC02025419

 MMsINC code: MMs02378130
Type: Neutral
Formula: C4H8N2O4
SMILES:   O(C(NC(=O)N)C(O)=O)C
InChI:   InChI=1/C4H8N2O4/c1-10-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.82391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 0.27047  SlogP: -1.2882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146636  Sterimol/B1: 2.40388  Sterimol/B2: 2.53839  Sterimol/B3: 3.19097
  Sterimol/B4: 5.77127  Sterimol/L: 9.2946 
 
 Surface and Volume Properties
  Accessible surface: 315.803  Positive charged surface: 219.365  Negative charged surface: 96.4382  Volume: 124.25
  Hydrophobic surface: 86.6337  Hydrophilic surface: 229.1693
 
 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


MMs02378131
NCID-ZINC02025419