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


PUBCHEM-ZINC00331853

 MMsINC code: MMs02656828
Type: Neutral
Formula: C5H4N4
SMILES:   n1ccnc(N)c1C#N
InChI:   InChI=1/C5H4N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,(H2,7,9)

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)=48.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.115 g/mol  logS: 0.59541  SlogP: -0.069516  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.47441e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09852  Sterimol/B3: 3.39086
  Sterimol/B4: 4.25392  Sterimol/L: 8.85317 
 
 Surface and Volume Properties
  Accessible surface: 276.242  Positive charged surface: 190.19  Negative charged surface: 86.0523  Volume: 110.125
  Hydrophobic surface: 97.4344  Hydrophilic surface: 178.8076
 
 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.