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PUBCHEM-ZINC05829491

 MMsINC code: MMs03404607
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-/m0/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: 0.128595  Sterimol/B1: 2.5721  Sterimol/B2: 3.19163  Sterimol/B3: 4.53491
  Sterimol/B4: 5.09424  Sterimol/L: 9.55626 
 
 Surface and Volume Properties
  Accessible surface: 332.228  Positive charged surface: 224.411  Negative charged surface: 107.817  Volume: 133.625
  Hydrophobic surface: 64.1027  Hydrophilic surface: 268.1253
 
 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


MMs03404608
PUBCHEM-ZINC05829491