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


ENAMINE-ZINC00035261

 MMsINC code: MMs01222080
Type: Neutral
Formula: C10H7NO
SMILES:   o1c2c(cccc2)c(C)c1C#N
InChI:   InChI=1/C10H7NO/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-5H,1H3

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)=29.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.172 g/mol  logS: -3.49453  SlogP: 2.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151325  Sterimol/B1: 2.10209  Sterimol/B2: 2.40721  Sterimol/B3: 2.51186
  Sterimol/B4: 5.34485  Sterimol/L: 11.3872 
 
 Surface and Volume Properties
  Accessible surface: 343.432  Positive charged surface: 178.324  Negative charged surface: 159.181  Volume: 156.625
  Hydrophobic surface: 254.709  Hydrophilic surface: 88.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.