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


PUBCHEM-ZINC06387813

 MMsINC code: MMs03700962
Type: Neutral
Formula: C7H9NO
SMILES:   O(CC)c1cccnc1
InChI:   InChI=1/C7H9NO/c1-2-9-7-4-3-5-8-6-7/h3-6H,2H2,1H3

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)=33.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.50433  SlogP: 1.4803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278135  Sterimol/B1: 2.37584  Sterimol/B2: 2.37663  Sterimol/B3: 3.41767
  Sterimol/B4: 3.68223  Sterimol/L: 11.0003 
 
 Surface and Volume Properties
  Accessible surface: 315.376  Positive charged surface: 230.053  Negative charged surface: 85.3224  Volume: 132.75
  Hydrophobic surface: 268.226  Hydrophilic surface: 47.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.