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


APOLLO-ZINC04293744

 MMsINC code: MMs00058837
Type: Neutral
Formula: C10H9N4+
SMILES:   [nH+]1c2nc3n(C=CC=C3)c2ccc1N
InChI:   InChI=1/C10H8N4/c11-8-5-4-7-10(12-8)13-9-3-1-2-6-14(7)9/h1-6H,(H2,11,12)/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)=25.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.21 g/mol  logS: -2.41787  SlogP: 0.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.76963e-08  Sterimol/B1: 2.09744  Sterimol/B2: 2.09781  Sterimol/B3: 3.48901
  Sterimol/B4: 4.51758  Sterimol/L: 12.5457 
 
 Surface and Volume Properties
  Accessible surface: 369.903  Positive charged surface: 221.816  Negative charged surface: 148.088  Volume: 175.375
  Hydrophobic surface: 242.811  Hydrophilic surface: 127.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00058838
APOLLO-ZINC04293744