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


NCID-ZINC04726911

 MMsINC code: MMs02398696
Type: Neutral
Formula: C9H11N4+
SMILES:   [nH+]1c2nc(C)c(nc2ccc1N)C
InChI:   InChI=1/C9H10N4/c1-5-6(2)12-9-7(11-5)3-4-8(10)13-9/h3-4H,1-2H3,(H2,10,12,13)/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)=42.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.215 g/mol  logS: -1.77009  SlogP: 0.64294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160395  Sterimol/B1: 2.37811  Sterimol/B2: 2.37898  Sterimol/B3: 2.99698
  Sterimol/B4: 5.49826  Sterimol/L: 11.6049 
 
 Surface and Volume Properties
  Accessible surface: 371.823  Positive charged surface: 259.241  Negative charged surface: 112.582  Volume: 171.5
  Hydrophobic surface: 241.337  Hydrophilic surface: 130.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02398697
NCID-ZINC04726911