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


KEYORGANICS-ZINC01386673

 MMsINC code: MMs02096736
Type: Neutral
Formula: C7H5N3O
SMILES:   O=C1NC=Nc2ncccc12
InChI:   InChI=1/C7H5N3O/c11-7-5-2-1-3-8-6(5)9-4-10-7/h1-4H,(H,8,9,10,11)

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)=8.99032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.137 g/mol  logS: -1.14085  SlogP: 0.4848  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97131e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09826  Sterimol/B3: 3.69378
  Sterimol/B4: 3.92017  Sterimol/L: 9.53082 
 
 Surface and Volume Properties
  Accessible surface: 300.812  Positive charged surface: 199.249  Negative charged surface: 101.563  Volume: 128.625
  Hydrophobic surface: 150.979  Hydrophilic surface: 149.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.