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


PUBCHEM-ZINC00269086

 MMsINC code: MMs02648425
Type: Neutral
Formula: C8H6N2O2
SMILES:   o1cccc1\C=N\C(=O)CC#N
InChI:   InChI=1/C8H6N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5-6H,3H2/b10-6+

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)=14.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.148 g/mol  logS: -1.88393  SlogP: 1.13878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00914791  Sterimol/B1: 2.37382  Sterimol/B2: 2.37629  Sterimol/B3: 3.45301
  Sterimol/B4: 3.65147  Sterimol/L: 13.6954 
 
 Surface and Volume Properties
  Accessible surface: 366.401  Positive charged surface: 197.897  Negative charged surface: 168.504  Volume: 153.125
  Hydrophobic surface: 211.272  Hydrophilic surface: 155.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02648426
PUBCHEM-ZINC00269086