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PUBCHEM-ZINC03650146

 MMsINC code: MMs03033731
Type: Tautomer
Formula: C6H10N2O3
SMILES:   OC(=O)CC[C-]1[NH2+]C=[NH+]C1[O-]
InChI:   InChI=1/C6H9N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3,6H,1-2,7H2,(H,9,10)/q-1/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.65485  SlogP: -3.17431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524529  Sterimol/B1: 2.43695  Sterimol/B2: 2.47122  Sterimol/B3: 3.2286
  Sterimol/B4: 5.14598  Sterimol/L: 11.6356 
 
 Surface and Volume Properties
  Accessible surface: 339.171  Positive charged surface: 242.442  Negative charged surface: 96.7291  Volume: 140.25
  Hydrophobic surface: 116.354  Hydrophilic surface: 222.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs03033730
PUBCHEM-ZINC03650146