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


NCID-ZINC04758326

 MMsINC code: MMs02400636
Type: Tautomer
Formula: C9H12N4
SMILES:   N(/NC(N)=N)=C\Cc1ccccc1
InChI:   InChI=1/C9H12N4/c10-9(11)13-12-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,10,11,13)/b12-7+

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)=23.3804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -1.97969  SlogP: 0.69794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854576  Sterimol/B1: 2.9152  Sterimol/B2: 3.68015  Sterimol/B3: 3.84721
  Sterimol/B4: 3.90084  Sterimol/L: 13.5191 
 
 Surface and Volume Properties
  Accessible surface: 407.897  Positive charged surface: 272.579  Negative charged surface: 135.318  Volume: 181.625
  Hydrophobic surface: 237.186  Hydrophilic surface: 170.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs02400635
NCID-ZINC04758326