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


ASINEX-ZINC00227225

 MMsINC code: MMs00094526
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1n(cnc1)C(C)c1ccccc1
InChI:   InChI=1/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m0/s1

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)=39.8648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.10054  SlogP: 2.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251264  Sterimol/B1: 2.13644  Sterimol/B2: 3.55162  Sterimol/B3: 4.8112
  Sterimol/B4: 5.67893  Sterimol/L: 11.7828 
 
 Surface and Volume Properties
  Accessible surface: 415.207  Positive charged surface: 254.496  Negative charged surface: 160.711  Volume: 207.625
  Hydrophobic surface: 284.059  Hydrophilic surface: 131.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00094527
ASINEX-ZINC00227225