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


IFLAB-ZINC04140236

 MMsINC code: MMs02022290
Type: Neutral
Formula: C10H16N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N1CCCCC1)NC
InChI:   InChI=1/C10H16N6O2/c1-12-9-7(16(17)18)8(11)13-10(14-9)15-5-3-2-4-6-15/h2-6H2,1H3,(H3,11,12,13,14)

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)=50.0166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.278 g/mol  logS: -2.50113  SlogP: 0.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568568  Sterimol/B1: 2.17435  Sterimol/B2: 2.8825  Sterimol/B3: 3.43379
  Sterimol/B4: 8.10022  Sterimol/L: 13.2163 
 
 Surface and Volume Properties
  Accessible surface: 462.416  Positive charged surface: 344.307  Negative charged surface: 118.108  Volume: 228.625
  Hydrophobic surface: 269.871  Hydrophilic surface: 192.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.