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


KEYORGANICS-ZINC04051203

 MMsINC code: MMs02119260
Type: Tautomer
Formula: C13H13N3
SMILES:   n1cc(N\C(=N\C)\c2ccccc2)ccc1
InChI:   InChI=1/C13H13N3/c1-14-13(11-6-3-2-4-7-11)16-12-8-5-9-15-10-12/h2-10H,1H3,(H,14,16)

Download   format file 
Drug Similarity  |  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)=90.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.268 g/mol  logS: -2.1915  SlogP: 2.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076192  Sterimol/B1: 2.41535  Sterimol/B2: 2.85788  Sterimol/B3: 3.21425
  Sterimol/B4: 6.15657  Sterimol/L: 14.2235 
 
 Surface and Volume Properties
  Accessible surface: 436.673  Positive charged surface: 310.681  Negative charged surface: 125.993  Volume: 217.375
  Hydrophobic surface: 398.648  Hydrophilic surface: 38.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs02119259
KEYORGANICS-ZINC04051203