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


MAYBRIDGE-ZINC00123395

 MMsINC code: MMs02135681
Type: Neutral
Formula: C13H11N3O2
SMILES:   o1nc(nc1-c1ccc(cc1)C)-c1noc(c1)C
InChI:   InChI=1/C13H11N3O2/c1-8-3-5-10(6-4-8)13-14-12(16-18-13)11-7-9(2)17-15-11/h3-7H,1-2H3

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)=79.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -5.44003  SlogP: 3.00844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00538949  Sterimol/B1: 2.51236  Sterimol/B2: 2.51462  Sterimol/B3: 3.28935
  Sterimol/B4: 4.3285  Sterimol/L: 16.7874 
 
 Surface and Volume Properties
  Accessible surface: 480.016  Positive charged surface: 242.878  Negative charged surface: 237.138  Volume: 225.125
  Hydrophobic surface: 386.133  Hydrophilic surface: 93.883
 
 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.