logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05647517

 MMsINC code: MMs03334345
Type: Neutral
Formula: C11H18N4O4
SMILES:   O1CCN(CC1)CC(O)CCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C11H18N4O4/c16-10(9-13-5-7-19-8-6-13)1-3-14-4-2-12-11(14)15(17)18/h2,4,10,16H,1,3,5-9H2/t10-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=82.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.289 g/mol  logS: -1.46368  SlogP: 0.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073827  Sterimol/B1: 2.79747  Sterimol/B2: 3.14366  Sterimol/B3: 3.61277
  Sterimol/B4: 5.65633  Sterimol/L: 15.1675 
 
 Surface and Volume Properties
  Accessible surface: 494.836  Positive charged surface: 357.534  Negative charged surface: 137.302  Volume: 246.75
  Hydrophobic surface: 322.125  Hydrophilic surface: 172.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03334346
PUBCHEM-ZINC05647517