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PUBCHEM-ZINC03650146

 MMsINC code: MMs03033732
Type: Ionized
Formula: C6H9N2O3-
SMILES:   O=C([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/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-51.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: 0.3944  SlogP: -4.50901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14709  Sterimol/B1: 2.47316  Sterimol/B2: 2.57538  Sterimol/B3: 3.61089
  Sterimol/B4: 4.85867  Sterimol/L: 10.1481 
 
 Surface and Volume Properties
  Accessible surface: 321.29  Positive charged surface: 215.588  Negative charged surface: 105.702  Volume: 137.25
  Hydrophobic surface: 120.942  Hydrophilic surface: 200.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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