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


ACROSORGANICS-ZINC00001601

 MMsINC code: MMs00002626
Type: Neutral
Formula: C10H9N5O
SMILES:   o1cccc1CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

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)=34.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.216 g/mol  logS: -3.09913  SlogP: 1.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473774  Sterimol/B1: 2.99832  Sterimol/B2: 3.5045  Sterimol/B3: 3.98329
  Sterimol/B4: 5.4213  Sterimol/L: 13.3522 
 
 Surface and Volume Properties
  Accessible surface: 422.417  Positive charged surface: 291.277  Negative charged surface: 131.14  Volume: 194.375
  Hydrophobic surface: 272.931  Hydrophilic surface: 149.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.