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


PUBCHEM-ZINC05829092

 MMsINC code: MMs03404351
Type: Neutral
Formula: C9H23N7O2
SMILES:   O=[N+]([O-])N\C(=N/CCCC(N)CNCCCN)\N
InChI:   InChI=1/C9H23N7O2/c10-4-2-5-13-7-8(11)3-1-6-14-9(12)15-16(17)18/h8,13H,1-7,10-11H2,(H3,12,14,15)/t8-/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)=-6.12316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.33 g/mol  logS: -0.43269  SlogP: -1.8717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386104  Sterimol/B1: 2.44592  Sterimol/B2: 3.0153  Sterimol/B3: 3.1415
  Sterimol/B4: 5.47449  Sterimol/L: 18.6546 
 
 Surface and Volume Properties
  Accessible surface: 545.94  Positive charged surface: 402.435  Negative charged surface: 143.505  Volume: 254.25
  Hydrophobic surface: 243.361  Hydrophilic surface: 302.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03404352
PUBCHEM-ZINC05829092