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


IBS-ZINC05025644

 MMsINC code: MMs01913884
Type: Neutral
Formula: C15H24N6O4
SMILES:   O1C(CN(CC1C)c1nc(NCC2OCCC2)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C15H24N6O4/c1-9-7-20(8-10(2)25-9)15-18-13(16)12(21(22)23)14(19-15)17-6-11-4-3-5-24-11/h9-11H,3-8H2,1-2H3,(H3,16,17,18,19)/t9-,10-,11+/m1/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)=103.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.395 g/mol  logS: -3.3879  SlogP: 1.1715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443753  Sterimol/B1: 2.9285  Sterimol/B2: 3.82584  Sterimol/B3: 5.09192
  Sterimol/B4: 6.70977  Sterimol/L: 16.4744 
 
 Surface and Volume Properties
  Accessible surface: 619.722  Positive charged surface: 448.898  Negative charged surface: 170.824  Volume: 321.25
  Hydrophobic surface: 374.179  Hydrophilic surface: 245.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.