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


PUBCHEM-ZINC04306051

 MMsINC code: MMs03112627
Type: Neutral
Formula: C17H28N6O3
SMILES:   O1C(CN(CC1C)c1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C17H28N6O3/c1-10-5-11(2)7-21(6-10)16-14(23(24)25)15(18)19-17(20-16)22-8-12(3)26-13(4)9-22/h10-13H,5-9H2,1-4H3,(H2,18,19,20)/t10-,11-,12-,13+/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)=130.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.45 g/mol  logS: -3.98152  SlogP: 2.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124258  Sterimol/B1: 2.4197  Sterimol/B2: 5.36715  Sterimol/B3: 6.06014
  Sterimol/B4: 6.3726  Sterimol/L: 15.6573 
 
 Surface and Volume Properties
  Accessible surface: 626.883  Positive charged surface: 453.986  Negative charged surface: 172.896  Volume: 346.75
  Hydrophobic surface: 379.551  Hydrophilic surface: 247.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.