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


PUBCHEM-ZINC02000518

 MMsINC code: MMs02842834
Type: Ionized
Formula: C12H14N4+2
SMILES:   [NH2+]=C(N)c1cc2cc(ccc2cc1)C(=[NH2+])N
InChI:   InChI=1/C12H12N4/c13-11(14)8-3-1-7-2-4-9(12(15)16)6-10(7)5-8/h1-6H,(H3,13,14)(H3,15,16)/p+2

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)=26.4827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.272 g/mol  logS: -4.11974  SlogP: -2.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451635  Sterimol/B1: 2.14534  Sterimol/B2: 2.55352  Sterimol/B3: 3.22786
  Sterimol/B4: 5.68657  Sterimol/L: 13.7292 
 
 Surface and Volume Properties
  Accessible surface: 434.704  Positive charged surface: 308.161  Negative charged surface: 117.123  Volume: 216
  Hydrophobic surface: 187.482  Hydrophilic surface: 247.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02842833
PUBCHEM-ZINC02000518