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


MAYBRIDGE-ZINC04277283

 MMsINC code: MMs02162731
Type: Neutral
Formula: C11H9N3O
SMILES:   O=C=Nc1cnn(c1C)-c1ccccc1
InChI:   InChI=1/C11H9N3O/c1-9-11(12-8-15)7-13-14(9)10-5-3-2-4-6-10/h2-7H,1H3

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)=61.8842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.213 g/mol  logS: -1.78249  SlogP: 2.14802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448428  Sterimol/B1: 2.09162  Sterimol/B2: 2.11736  Sterimol/B3: 3.30724
  Sterimol/B4: 5.64879  Sterimol/L: 13.8933 
 
 Surface and Volume Properties
  Accessible surface: 401.554  Positive charged surface: 228.914  Negative charged surface: 172.64  Volume: 193.25
  Hydrophobic surface: 292.243  Hydrophilic surface: 109.311
 
 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.