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PUBCHEM-ZINC04203799

MMsINC code: MMs03099792

Type: Neutral
Formula: C6H14N2O
SMILES:   OCCC1NCCNC1
InChI:   InChI=1/C6H14N2O/c9-4-1-6-5-7-2-3-8-6/h6-9H,1-5H2/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.1346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: 0.72751  SlogP: -1.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133268  Sterimol/B1: 2.61416  Sterimol/B2: 3.06273  Sterimol/B3: 3.53387
  Sterimol/B4: 4.04182  Sterimol/L: 10.9462 
 
 Surface and Volume Properties
  Accessible surface: 321.864  Positive charged surface: 284.648  Negative charged surface: 37.2151  Volume: 139
  Hydrophobic surface: 222.38  Hydrophilic surface: 99.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03099793
PUBCHEM-ZINC04203799