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


NCID-ZINC01719803

 MMsINC code: MMs02344876
Type: Neutral
Formula: C9H11NO2
SMILES:   O1CCOC1(C)c1cccnc1
InChI:   InChI=1/C9H11NO2/c1-9(11-5-6-12-9)8-3-2-4-10-7-8/h2-4,7H,5-6H2,1H3

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)=35.7007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.91759  SlogP: 1.6126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232645  Sterimol/B1: 2.22994  Sterimol/B2: 2.77641  Sterimol/B3: 4.17463
  Sterimol/B4: 5.44003  Sterimol/L: 10.7366 
 
 Surface and Volume Properties
  Accessible surface: 355.509  Positive charged surface: 272.976  Negative charged surface: 82.5333  Volume: 161.875
  Hydrophobic surface: 307.366  Hydrophilic surface: 48.143
 
 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: no related molecules available.