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PUBCHEM-ZINC05380679

MMsINC code: MMs03252658

Type: Ionized
Formula: C2H9N2O+
SMILES:   O(N)CC[NH3+]
InChI:   InChI=1/C2H8N2O/c3-1-2-5-4/h1-4H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 77.107 g/mol  logS: 0.51393  SlogP: -1.8814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136732  Sterimol/B1: 2.54298  Sterimol/B2: 2.56581  Sterimol/B3: 3.07339
  Sterimol/B4: 3.38484  Sterimol/L: 8.38663 
 
 Surface and Volume Properties
  Accessible surface: 251.995  Positive charged surface: 227.718  Negative charged surface: 24.2769  Volume: 82.875
  Hydrophobic surface: 94.9272  Hydrophilic surface: 157.0678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03252657
PUBCHEM-ZINC05380679