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PUBCHEM-ZINC05410733

MMsINC code: MMs03260300

Type: Ionized
Formula: C2H9N2O+
SMILES:   ONCC[NH3+]
InChI:   InChI=1/C2H8N2O/c3-1-2-4-5/h4-5H,1-3H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 77.107 g/mol  logS: 1.24774  SlogP: -1.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115791  Sterimol/B1: 2.38282  Sterimol/B2: 2.54172  Sterimol/B3: 2.87796
  Sterimol/B4: 3.23646  Sterimol/L: 8.78662 
 
 Surface and Volume Properties
  Accessible surface: 251.695  Positive charged surface: 216.319  Negative charged surface: 35.3759  Volume: 82.75
  Hydrophobic surface: 78.22  Hydrophilic surface: 173.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs03260299
PUBCHEM-ZINC05410733