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


ACROSORGANICS-ZINC00089786

 MMsINC code: MMs00003915
Type: Tautomer
Formula: C8H11N5
SMILES:   N(C(NC(N)=N)=N)c1ccccc1
InChI:   InChI=1/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)

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)=4.11653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -2.16423  SlogP: 0.51634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286763  Sterimol/B1: 2.47878  Sterimol/B2: 2.67414  Sterimol/B3: 3.30573
  Sterimol/B4: 4.36414  Sterimol/L: 12.8691 
 
 Surface and Volume Properties
  Accessible surface: 379.375  Positive charged surface: 244.923  Negative charged surface: 134.452  Volume: 171
  Hydrophobic surface: 184.558  Hydrophilic surface: 194.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs00003914
ACROSORGANICS-ZINC00089786