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NCID-ZINC04991382

 MMsINC code: MMs02425199
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+/m1/s1

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Potential Energy
Epot(MMFF94)=35.1164 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: 0.187284  Sterimol/B1: 2.35946  Sterimol/B2: 2.98147  Sterimol/B3: 3.21191
  Sterimol/B4: 6.22771  Sterimol/L: 9.65693 
 
 Surface and Volume Properties
  Accessible surface: 319.452  Positive charged surface: 184.505  Negative charged surface: 134.947  Volume: 132.375
  Hydrophobic surface: 179.331  Hydrophilic surface: 140.121
 
 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


MMs02425200
NCID-ZINC04991382