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PUBCHEM-ZINC06031265

 MMsINC code: MMs03503811
Type: Neutral
Formula: C5H10N2O2
SMILES:   O1CC(N(N=O)CC1)C
InChI:   InChI=1/C5H10N2O2/c1-5-4-9-3-2-7(5)6-8/h5H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: -0.40952  SlogP: 0.3885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191869  Sterimol/B1: 2.73386  Sterimol/B2: 3.12169  Sterimol/B3: 4.01172
  Sterimol/B4: 4.35366  Sterimol/L: 8.81562 
 
 Surface and Volume Properties
  Accessible surface: 296.942  Positive charged surface: 207.803  Negative charged surface: 89.1388  Volume: 122.125
  Hydrophobic surface: 263.393  Hydrophilic surface: 33.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.