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


PUBCHEM-ZINC04773429

 MMsINC code: MMs03169000
Type: Ionized
Formula: C12H13N6+
SMILES:   [NH3+]Cc1cc(ccc1)-c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C12H12N6/c13-5-7-2-1-3-8(4-7)11-17-9-10(14)15-6-16-12(9)18-11/h1-4,6H,5,13H2,(H3,14,15,16,17,18)/p+1

Download   format file 
Drug Similarity  |  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)=26.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.278 g/mol  logS: -3.83027  SlogP: 0.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020588  Sterimol/B1: 2.43647  Sterimol/B2: 2.47669  Sterimol/B3: 3.05349
  Sterimol/B4: 6.96738  Sterimol/L: 13.9835 
 
 Surface and Volume Properties
  Accessible surface: 466.012  Positive charged surface: 353.185  Negative charged surface: 112.826  Volume: 227.625
  Hydrophobic surface: 211.745  Hydrophilic surface: 254.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03168999
PUBCHEM-ZINC04773429