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


PUBCHEM-ZINC00403175

 MMsINC code: MMs02676411
Type: Neutral
Formula: C6H7NO
SMILES:   O(C)c1cccnc1
InChI:   InChI=1/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,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)=35.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -0.17712  SlogP: 1.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237312  Sterimol/B1: 2.37383  Sterimol/B2: 2.37656  Sterimol/B3: 3.52424
  Sterimol/B4: 3.63815  Sterimol/L: 9.62494 
 
 Surface and Volume Properties
  Accessible surface: 282.182  Positive charged surface: 217.807  Negative charged surface: 64.3753  Volume: 111.5
  Hydrophobic surface: 255.991  Hydrophilic surface: 26.191
 
 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.