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PUBCHEM-ZINC05513881

 MMsINC code: MMs03293641
Type: Neutral
Formula: C4H10N2O
SMILES:   O=NNCCCC
InChI:   InChI=1/C4H10N2O/c1-2-3-4-5-6-7/h2-4H2,1H3,(H,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.269362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.137 g/mol  logS: -0.75945  SlogP: 1.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744011  Sterimol/B1: 2.21729  Sterimol/B2: 2.37523  Sterimol/B3: 2.37581
  Sterimol/B4: 3.01181  Sterimol/L: 11.2335 
 
 Surface and Volume Properties
  Accessible surface: 292.604  Positive charged surface: 181.26  Negative charged surface: 111.344  Volume: 106.75
  Hydrophobic surface: 246.493  Hydrophilic surface: 46.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.