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


OAKWOOD-ZINC04244010

 MMsINC code: MMs02549233
Type: Neutral
Formula: C8H11N5
SMILES:   [nH]1nc(cc1N)-c1cnn(C)c1C
InChI:   InChI=1/C8H11N5/c1-5-6(4-10-13(5)2)7-3-8(9)12-11-7/h3-4H,1-2H3,(H3,9,11,12)

Download   format file 
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)=42.8365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -0.89168  SlogP: 1.06002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149493  Sterimol/B1: 1.969  Sterimol/B2: 2.10244  Sterimol/B3: 2.51187
  Sterimol/B4: 5.93376  Sterimol/L: 12.6233 
 
 Surface and Volume Properties
  Accessible surface: 377.016  Positive charged surface: 273.517  Negative charged surface: 97.825  Volume: 171.75
  Hydrophobic surface: 233.487  Hydrophilic surface: 143.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.