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NCID-ZINC01704323

 MMsINC code: MMs02333152
Type: Ionized
Formula: C6H9N2O3-
SMILES:   O=C([O-])C[N+]([O-])(CCC#N)C
InChI:   InChI=1/C6H10N2O3/c1-8(11,4-2-3-7)5-6(9)10/h2,4-5H2,1H3,(H,9,10)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=23.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: -0.3373  SlogP: -1.40562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139627  Sterimol/B1: 2.10609  Sterimol/B2: 2.63202  Sterimol/B3: 3.66321
  Sterimol/B4: 4.79973  Sterimol/L: 11.6616 
 
 Surface and Volume Properties
  Accessible surface: 336.381  Positive charged surface: 191.514  Negative charged surface: 144.866  Volume: 145
  Hydrophobic surface: 146.857  Hydrophilic surface: 189.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02333151
NCID-ZINC01704323