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PUBCHEM-ZINC05760581

 MMsINC code: MMs03373979
Type: Neutral
Formula: C8H19N3O
SMILES:   O=C(NCCCNNC(C)C)C
InChI:   InChI=1/C8H19N3O/c1-7(2)11-10-6-4-5-9-8(3)12/h7,10-11H,4-6H2,1-3H3,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.09068  SlogP: 0.0152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618436  Sterimol/B1: 2.33618  Sterimol/B2: 2.48331  Sterimol/B3: 4.00744
  Sterimol/B4: 4.67515  Sterimol/L: 14.5431 
 
 Surface and Volume Properties
  Accessible surface: 432.202  Positive charged surface: 327.07  Negative charged surface: 105.132  Volume: 194.25
  Hydrophobic surface: 309.042  Hydrophilic surface: 123.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.