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


NCID-ZINC04430855

 MMsINC code: MMs02388629
Type: Neutral
Formula: C5H4IN5
SMILES:   Ic1nc(nc2nc[nH]c12)N
InChI:   InChI=1/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

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)=-24.5164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.026 g/mol  logS: -3.09734  SlogP: 0.5397  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.35271e-07  Sterimol/B1: 2.35611  Sterimol/B2: 2.35989  Sterimol/B3: 2.54547
  Sterimol/B4: 6.7708  Sterimol/L: 10.1326 
 
 Surface and Volume Properties
  Accessible surface: 335.02  Positive charged surface: 175.753  Negative charged surface: 159.267  Volume: 149.375
  Hydrophobic surface: 165.348  Hydrophilic surface: 169.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.