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


CHEMDIV-ZINC04961492

 MMsINC code: MMs00974471
Type: Tautomer
Formula: C12H14N3+
SMILES:   [nH+]1cccc(N)c1NCc1ccccc1
InChI:   InChI=1/C12H13N3/c13-11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10/h1-8H,9,13H2,(H,14,15)/p+1

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)=62.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.265 g/mol  logS: -1.69885  SlogP: 1.9614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770132  Sterimol/B1: 3.34328  Sterimol/B2: 3.61163  Sterimol/B3: 3.97385
  Sterimol/B4: 4.31971  Sterimol/L: 14.1453 
 
 Surface and Volume Properties
  Accessible surface: 435.324  Positive charged surface: 302.096  Negative charged surface: 133.228  Volume: 210
  Hydrophobic surface: 323.56  Hydrophilic surface: 111.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00974470
CHEMDIV-ZINC04961492