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NCID-ZINC04991377

 MMsINC code: MMs02425195
Type: Neutral
Formula: C5H8N2O3
SMILES:   OC(=O)C1N(N=O)CCC1
InChI:   InChI=1/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: -0.33905  SlogP: 0.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185966  Sterimol/B1: 2.51908  Sterimol/B2: 2.98631  Sterimol/B3: 3.07533
  Sterimol/B4: 5.88967  Sterimol/L: 9.12076 
 
 Surface and Volume Properties
  Accessible surface: 306.367  Positive charged surface: 179.733  Negative charged surface: 126.634  Volume: 123.625
  Hydrophobic surface: 216.133  Hydrophilic surface: 90.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02425196
NCID-ZINC04991377