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PUBCHEM-ZINC03874754

 MMsINC code: MMs03082565
Type: Ionized
Formula: C5H8N3O4-
SMILES:   O=C([O-])C1N(N(O)N=O)CCC1
InChI:   InChI=1/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,12H,1-3H2,(H,9,10)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=13.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: -0.38282  SlogP: -1.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142113  Sterimol/B1: 2.76083  Sterimol/B2: 2.8907  Sterimol/B3: 2.95409
  Sterimol/B4: 5.6369  Sterimol/L: 9.37265 
 
 Surface and Volume Properties
  Accessible surface: 324.936  Positive charged surface: 156.703  Negative charged surface: 168.233  Volume: 139.125
  Hydrophobic surface: 216.504  Hydrophilic surface: 108.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03082564
PUBCHEM-ZINC03874754