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


CHEMDIV-ZINC06721357

 MMsINC code: MMs01000892
Type: Tautomer
Formula: C9H14N6
SMILES:   [nH]1c2ncnc(NCCN(C)C)c2nc1
InChI:   InChI=1/C9H14N6/c1-15(2)4-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14)

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)=45.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -1.47755  SlogP: 0.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349309  Sterimol/B1: 2.40731  Sterimol/B2: 3.64075  Sterimol/B3: 3.83989
  Sterimol/B4: 5.14353  Sterimol/L: 14.1176 
 
 Surface and Volume Properties
  Accessible surface: 430.855  Positive charged surface: 387.973  Negative charged surface: 42.8816  Volume: 200.625
  Hydrophobic surface: 292.264  Hydrophilic surface: 138.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs01000890
CHEMDIV-ZINC06721357