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


IBS-ZINC05156820

 MMsINC code: MMs01925384
Type: Neutral
Formula: C11H19N7O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])N1CCN(CC1)C
InChI:   InChI=1/C11H19N7O3/c1-16-3-5-17(6-4-16)11-14-9(12)8(18(20)21)10(15-11)13-2-7-19/h19H,2-7H2,1H3,(H3,12,13,14,15)

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)=86.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.319 g/mol  logS: -1.59117  SlogP: -0.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421023  Sterimol/B1: 3.06038  Sterimol/B2: 3.32328  Sterimol/B3: 4.09876
  Sterimol/B4: 6.95341  Sterimol/L: 15.0651 
 
 Surface and Volume Properties
  Accessible surface: 533.529  Positive charged surface: 419.119  Negative charged surface: 114.411  Volume: 266.375
  Hydrophobic surface: 288.711  Hydrophilic surface: 244.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01925385
IBS-ZINC05156820