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


CHEMSTAR-ZINC03162991

 MMsINC code: MMs01085107
Type: Neutral
Formula: C12H15N3
SMILES:   n1n(CCc2ccccc2)c(N)cc1C
InChI:   InChI=1/C12H15N3/c1-10-9-12(13)15(14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8,13H2,1H3

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)=43.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -1.88983  SlogP: 2.28279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288334  Sterimol/B1: 2.46753  Sterimol/B2: 2.67903  Sterimol/B3: 2.88094
  Sterimol/B4: 5.96931  Sterimol/L: 14.4218 
 
 Surface and Volume Properties
  Accessible surface: 441.634  Positive charged surface: 274.215  Negative charged surface: 167.419  Volume: 211.75
  Hydrophobic surface: 377.126  Hydrophilic surface: 64.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.