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PUBCHEM-ZINC05380679

MMsINC code: MMs03252657

Type: Neutral
Formula: C2H8N2O
SMILES:   O(N)CCN
InChI:   InChI=1/C2H8N2O/c3-1-2-5-4/h1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.6846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.099 g/mol  logS: 0.48954  SlogP: -1.1646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144028  Sterimol/B1: 2.52782  Sterimol/B2: 2.6478  Sterimol/B3: 2.99578
  Sterimol/B4: 3.4084  Sterimol/L: 8.43401 
 
 Surface and Volume Properties
  Accessible surface: 248.9  Positive charged surface: 204.608  Negative charged surface: 44.2924  Volume: 79.75
  Hydrophobic surface: 106.025  Hydrophilic surface: 142.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03252658
PUBCHEM-ZINC05380679