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PUBCHEM-ZINC05410733

 MMsINC code: MMs03260299
Type: Neutral
Formula: C2H8N2O
SMILES:   ONCCN
InChI:   InChI=1/C2H8N2O/c3-1-2-4-5/h4-5H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.099 g/mol  logS: 1.22335  SlogP: -1.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786471  Sterimol/B1: 2.38915  Sterimol/B2: 2.53989  Sterimol/B3: 2.78789
  Sterimol/B4: 3.27469  Sterimol/L: 9.11664 
 
 Surface and Volume Properties
  Accessible surface: 248.559  Positive charged surface: 198.193  Negative charged surface: 50.3657  Volume: 79
  Hydrophobic surface: 89.0827  Hydrophilic surface: 159.4763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03260300
PUBCHEM-ZINC05410733