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


NCID-ZINC01574399

 MMsINC code: MMs02233587
Type: Neutral
Formula: C5H7N
SMILES:   [nH]1cccc1C
InChI:   InChI=1/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3

Download   format file 
Drug Similarity  |  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)=6.43599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 81.118 g/mol  logS: -0.14149  SlogP: 1.32312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407968  Sterimol/B1: 2.09982  Sterimol/B2: 2.51207  Sterimol/B3: 3.30302
  Sterimol/B4: 3.63334  Sterimol/L: 7.95242 
 
 Surface and Volume Properties
  Accessible surface: 255.161  Positive charged surface: 151.065  Negative charged surface: 104.096  Volume: 92.875
  Hydrophobic surface: 194.741  Hydrophilic surface: 60.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.