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


NCID-ZINC04995543

 MMsINC code: MMs02426156
Type: Neutral
Formula: C9H8N4
SMILES:   n1nc2c(cccc2)c(c1)\C=N/N
InChI:   InChI=1/C9H8N4/c10-11-5-7-6-12-13-9-4-2-1-3-8(7)9/h1-6H,10H2/b11-5-

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)=97.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.191 g/mol  logS: -2.15304  SlogP: 0.9224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188727  Sterimol/B1: 2.38508  Sterimol/B2: 2.52829  Sterimol/B3: 2.54362
  Sterimol/B4: 5.3629  Sterimol/L: 11.6267 
 
 Surface and Volume Properties
  Accessible surface: 346.46  Positive charged surface: 195.974  Negative charged surface: 144.786  Volume: 161
  Hydrophobic surface: 196.443  Hydrophilic surface: 150.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.