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NCID-ZINC04991384

 MMsINC code: MMs02425201
Type: Neutral
Formula: C5H8N2O4
SMILES:   OC1CC(N(N=O)C1)C(O)=O
InChI:   InChI=1/C5H8N2O4/c8-3-1-4(5(9)10)7(2-3)6-11/h3-4,8H,1-2H2,(H,9,10)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=35.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.129 g/mol  logS: 0.06526  SlogP: -0.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18725  Sterimol/B1: 2.35965  Sterimol/B2: 2.98134  Sterimol/B3: 3.21187
  Sterimol/B4: 6.22734  Sterimol/L: 9.65723 
 
 Surface and Volume Properties
  Accessible surface: 318.832  Positive charged surface: 183.998  Negative charged surface: 134.835  Volume: 132.125
  Hydrophobic surface: 177.738  Hydrophilic surface: 141.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02425202
NCID-ZINC04991384