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


PUBCHEM-ZINC05117450

 MMsINC code: MMs03205026
Type: Neutral
Formula: C11H9N5O
SMILES:   O=C1N=C(Nc2ncn(c12)-c1ccccc1)N
InChI:   InChI=1/C11H9N5O/c12-11-14-9-8(10(17)15-11)16(6-13-9)7-4-2-1-3-5-7/h1-6H,(H3,12,14,15,17)

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)=7.22149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.227 g/mol  logS: -2.92493  SlogP: 0.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438836  Sterimol/B1: 2.72282  Sterimol/B2: 2.97747  Sterimol/B3: 3.07339
  Sterimol/B4: 5.15383  Sterimol/L: 13.4189 
 
 Surface and Volume Properties
  Accessible surface: 409.792  Positive charged surface: 250.32  Negative charged surface: 159.472  Volume: 202
  Hydrophobic surface: 216.616  Hydrophilic surface: 193.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.