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


CHEMDIV-ZINC00077202

 MMsINC code: MMs00830978
Type: Tautomer
Formula: C9H9N3
SMILES:   n1ccn(c1)-c1ccc(N)cc1
InChI:   InChI=1/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2

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)=43.1637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -1.42785  SlogP: 1.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.01347e-06  Sterimol/B1: 2.09835  Sterimol/B2: 2.10117  Sterimol/B3: 2.60734
  Sterimol/B4: 4.85016  Sterimol/L: 12.0287 
 
 Surface and Volume Properties
  Accessible surface: 345.848  Positive charged surface: 222.293  Negative charged surface: 123.555  Volume: 164
  Hydrophobic surface: 246.034  Hydrophilic surface: 99.814
 
 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:  
   
Parent related molecule:


MMs00830977
CHEMDIV-ZINC00077202