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PUBCHEM-ZINC06561886

 MMsINC code: MMs03795823
Type: Neutral
Formula: C5H8N2O4
SMILES:   OC(=O)C(\N=C\N)CC(O)=O
InChI:   InChI=1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=3.10487e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.129 g/mol  logS: 0.26625  SlogP: -1.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128546  Sterimol/B1: 2.57217  Sterimol/B2: 3.1909  Sterimol/B3: 4.53472
  Sterimol/B4: 5.09396  Sterimol/L: 9.55731 
 
 Surface and Volume Properties
  Accessible surface: 332.172  Positive charged surface: 223.641  Negative charged surface: 108.531  Volume: 133.5
  Hydrophobic surface: 64.1014  Hydrophilic surface: 268.0706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03795824
PUBCHEM-ZINC06561886