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


PUBCHEM-ZINC00990219

 MMsINC code: MMs02751056
Type: Neutral
Formula: C14H11N3
SMILES:   n1nnc2c(cc(cc2)C)c1-c1ccccc1
InChI:   InChI=1/C14H11N3/c1-10-7-8-13-12(9-10)14(16-17-15-13)11-5-3-2-4-6-11/h2-9H,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)=71.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.263 g/mol  logS: -4.3556  SlogP: 3.00022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539699  Sterimol/B1: 1.9707  Sterimol/B2: 2.38469  Sterimol/B3: 3.31796
  Sterimol/B4: 7.79288  Sterimol/L: 12.206 
 
 Surface and Volume Properties
  Accessible surface: 429.145  Positive charged surface: 204.732  Negative charged surface: 187.511  Volume: 217.75
  Hydrophobic surface: 378.26  Hydrophilic surface: 50.885
 
 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.