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


KEYORGANICS-ZINC04002386

 MMsINC code: MMs02114931
Type: Neutral
Formula: C12H12N2O
SMILES:   O(C)c1cc2CCc3c(n[nH]c3)-c2cc1
InChI:   InChI=1/C12H12N2O/c1-15-10-4-5-11-8(6-10)2-3-9-7-13-14-12(9)11/h4-7H,2-3H2,1H3,(H,13,14)

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)=55.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.241 g/mol  logS: -2.79883  SlogP: 2.18384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263546  Sterimol/B1: 2.85021  Sterimol/B2: 3.00531  Sterimol/B3: 3.85462
  Sterimol/B4: 4.49765  Sterimol/L: 13.4582 
 
 Surface and Volume Properties
  Accessible surface: 407.068  Positive charged surface: 288.394  Negative charged surface: 118.675  Volume: 196.625
  Hydrophobic surface: 303.801  Hydrophilic surface: 103.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.