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


CHEMBLOCK-ZINC00088493

 MMsINC code: MMs00495795
Type: Ionized
Formula: C9H9N4O2-
SMILES:   O(C)c1cc(ccc1OC)-c1nnn[n-]1
InChI:   InChI=1/C9H9N4O2/c1-14-7-4-3-6(5-8(7)15-2)9-10-12-13-11-9/h3-5H,1-2H3/q-1

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)=51.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.197 g/mol  logS: -2.14627  SlogP: 0.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201021  Sterimol/B1: 2.38847  Sterimol/B2: 2.39131  Sterimol/B3: 2.99935
  Sterimol/B4: 6.77365  Sterimol/L: 13.1239 
 
 Surface and Volume Properties
  Accessible surface: 405.106  Positive charged surface: 239.847  Negative charged surface: 165.259  Volume: 186.5
  Hydrophobic surface: 269.218  Hydrophilic surface: 135.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs00495794
CHEMBLOCK-ZINC00088493