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


NCID-ZINC01758443

 MMsINC code: MMs02365945
Type: Tautomer
Formula: C11H10N6
SMILES:   [nH]1c2ncnc(Nc3ccc(N)cc3)c2nc1
InChI:   InChI=1/C11H10N6/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,12H2,(H2,13,14,15,16,17)

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)=63.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.243 g/mol  logS: -3.1244  SlogP: 1.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192825  Sterimol/B1: 2.11742  Sterimol/B2: 3.24956  Sterimol/B3: 3.6543
  Sterimol/B4: 4.96763  Sterimol/L: 14.0273 
 
 Surface and Volume Properties
  Accessible surface: 425.692  Positive charged surface: 315.943  Negative charged surface: 109.749  Volume: 205
  Hydrophobic surface: 240.816  Hydrophilic surface: 184.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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:


MMs02365944
NCID-ZINC01758443