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ALFAAESAR-ZINC01608800

 MMsINC code: MMs00021497
Type: Neutral
Formula: C4H10N2O
SMILES:   O=C(NN)CCC
InChI:   InChI=1/C4H10N2O/c1-2-3-4(7)6-5/h2-3,5H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.137 g/mol  logS: -0.57338  SlogP: -0.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545227  Sterimol/B1: 2.43067  Sterimol/B2: 2.5299  Sterimol/B3: 2.5384
  Sterimol/B4: 3.3925  Sterimol/L: 10.5277 
 
 Surface and Volume Properties
  Accessible surface: 288.906  Positive charged surface: 212.569  Negative charged surface: 76.3363  Volume: 108.125
  Hydrophobic surface: 132.954  Hydrophilic surface: 155.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.