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


IBS-ZINC05478549

 MMsINC code: MMs01952024
Type: Neutral
Formula: C9H8N2O
SMILES:   Oc1nn(c2c1cccc2)C=C
InChI:   InChI=1/C9H8N2O/c1-2-11-8-6-4-3-5-7(8)9(12)10-11/h2-6H,1H2,(H,10,12)

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)=36.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.176 g/mol  logS: -1.7739  SlogP: 1.8424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00519603  Sterimol/B1: 2.15787  Sterimol/B2: 2.22944  Sterimol/B3: 3.80784
  Sterimol/B4: 5.33372  Sterimol/L: 11.3113 
 
 Surface and Volume Properties
  Accessible surface: 345.647  Positive charged surface: 172.387  Negative charged surface: 168.498  Volume: 156.625
  Hydrophobic surface: 226.735  Hydrophilic surface: 118.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.