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


NCID-ZINC01742186

 MMsINC code: MMs02359682
Type: Ionized
Formula: C8H8N7-
SMILES:   n1nn[n-]c1NC(Nc1ccccc1)=N
InChI:   InChI=1/C8H8N7/c9-7(11-8-12-14-15-13-8)10-6-4-2-1-3-5-6/h1-5H,(H3-,9,10,11,12,13,14,15)/q-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)=-17.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.201 g/mol  logS: -2.02952  SlogP: 0.28757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00309474  Sterimol/B1: 2.13878  Sterimol/B2: 2.40338  Sterimol/B3: 3.82266
  Sterimol/B4: 3.8879  Sterimol/L: 14.4117 
 
 Surface and Volume Properties
  Accessible surface: 396.995  Positive charged surface: 173.579  Negative charged surface: 223.416  Volume: 180
  Hydrophobic surface: 191.693  Hydrophilic surface: 205.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 4  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:  
   
Parent related molecule:


MMs02359680
NCID-ZINC01742186