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


PUBCHEM-ZINC05115334

 MMsINC code: MMs03203368
Type: Ionized
Formula: C9H15N8+
SMILES:   [NH+](Cc1nc2c(nc1N)nc(nc2N)N)(C)C
InChI:   InChI=1/C9H14N8/c1-17(2)3-4-6(10)14-8-5(13-4)7(11)15-9(12)16-8/h3H2,1-2H3,(H6,10,11,12,14,15,16)/p+1

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)=22.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.275 g/mol  logS: -1.21088  SlogP: -1.9227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684713  Sterimol/B1: 2.46039  Sterimol/B2: 3.74855  Sterimol/B3: 4.62913
  Sterimol/B4: 6.4544  Sterimol/L: 13.3408 
 
 Surface and Volume Properties
  Accessible surface: 449.878  Positive charged surface: 380.907  Negative charged surface: 68.9711  Volume: 217.875
  Hydrophobic surface: 127.81  Hydrophilic surface: 322.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03203367
PUBCHEM-ZINC05115334