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


CHEMDIV-ZINC00184648

 MMsINC code: MMs00836618
Type: Neutral
Formula: C11H9N3O
SMILES:   o1cccc1-c1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C11H9N3O/c12-7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-15-10/h1-6H,12H2,(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)=30.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.213 g/mol  logS: -3.77857  SlogP: 2.4051  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.06949e-07  Sterimol/B1: 2.09745  Sterimol/B2: 2.09898  Sterimol/B3: 2.9417
  Sterimol/B4: 4.97516  Sterimol/L: 13.8335 
 
 Surface and Volume Properties
  Accessible surface: 404.308  Positive charged surface: 231.646  Negative charged surface: 172.661  Volume: 187.5
  Hydrophobic surface: 291.812  Hydrophilic surface: 112.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.