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


CHEMBLOCK-ZINC06658061

 MMsINC code: MMs00581515
Type: Neutral
Formula: C9H7N3O2
SMILES:   OC(=O)c1cn(nc1)-c1ncccc1
InChI:   InChI=1/C9H7N3O2/c13-9(14)7-5-11-12(6-7)8-3-1-2-4-10-8/h1-6H,(H,13,14)

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)=37.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -0.56131  SlogP: 0.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.86408e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09895  Sterimol/B3: 2.76014
  Sterimol/B4: 4.85008  Sterimol/L: 13.3708 
 
 Surface and Volume Properties
  Accessible surface: 377.121  Positive charged surface: 229.257  Negative charged surface: 147.864  Volume: 170.375
  Hydrophobic surface: 229.222  Hydrophilic surface: 147.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00581516
CHEMBLOCK-ZINC06658061