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


IBS-ZINC00492502

 MMsINC code: MMs01738634
Type: Neutral
Formula: C10H13N3O
SMILES:   O1CCN(Cc2c1cccc2)C(N)=N
InChI:   InChI=1/C10H13N3O/c11-10(12)13-5-6-14-9-4-2-1-3-8(9)7-13/h1-4H,5-7H2,(H3,11,12)

Download   format file 
Drug Similarity  |  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)=18.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.77221  SlogP: 1.04087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191159  Sterimol/B1: 3.16781  Sterimol/B2: 3.45332  Sterimol/B3: 3.61032
  Sterimol/B4: 5.48821  Sterimol/L: 10.8163 
 
 Surface and Volume Properties
  Accessible surface: 379.387  Positive charged surface: 257.753  Negative charged surface: 121.634  Volume: 186
  Hydrophobic surface: 252.306  Hydrophilic surface: 127.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.