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


NANOSIN-ZINC00254830

 MMsINC code: MMs02191823
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)c1ccc(N\N=C(/C)\C2CC2)cc1
InChI:   InChI=1/C12H14N2O2/c1-8(9-2-3-9)13-14-11-6-4-10(5-7-11)12(15)16/h4-7,9,14H,2-3H2,1H3,(H,15,16)/b13-8-

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)=64.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.82343  SlogP: 2.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338718  Sterimol/B1: 2.25132  Sterimol/B2: 2.59284  Sterimol/B3: 3.39115
  Sterimol/B4: 6.20805  Sterimol/L: 14.4431 
 
 Surface and Volume Properties
  Accessible surface: 446.299  Positive charged surface: 278.76  Negative charged surface: 167.539  Volume: 216.875
  Hydrophobic surface: 304.019  Hydrophilic surface: 142.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02191824
NANOSIN-ZINC00254830