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PUBCHEM-ZINC06021259

 MMsINC code: MMs03496468
Type: Neutral
Formula: C4H11N2O-
SMILES:   OCC[N-]CCN
InChI:   InChI=1/C4H11N2O/c5-1-2-6-3-4-7/h7H,1-5H2/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.145 g/mol  logS: 1.12931  SlogP: -0.6889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741643  Sterimol/B1: 2.32858  Sterimol/B2: 2.51347  Sterimol/B3: 2.76774
  Sterimol/B4: 3.5869  Sterimol/L: 10.54 
 
 Surface and Volume Properties
  Accessible surface: 309.431  Positive charged surface: 253.99  Negative charged surface: 55.4404  Volume: 114.625
  Hydrophobic surface: 178.843  Hydrophilic surface: 130.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  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.