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PUBCHEM-ZINC05457059

 MMsINC code: MMs03275149
Type: Ionized
Formula: C6H11N2O3-
SMILES:   O=C([O-])C(N(N=O)C)C(C)C
InChI:   InChI=1/C6H12N2O3/c1-4(2)5(6(9)10)8(3)7-11/h4-5H,1-3H3,(H,9,10)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=35.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.165 g/mol  logS: -0.77787  SlogP: -0.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217437  Sterimol/B1: 2.98531  Sterimol/B2: 3.6541  Sterimol/B3: 3.65501
  Sterimol/B4: 4.52264  Sterimol/L: 9.56166 
 
 Surface and Volume Properties
  Accessible surface: 333.08  Positive charged surface: 190.501  Negative charged surface: 142.579  Volume: 149.125
  Hydrophobic surface: 231.675  Hydrophilic surface: 101.405
 
 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:


MMs03275148
PUBCHEM-ZINC05457059