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


PUBCHEM-ZINC05489528

 MMsINC code: MMs03284550
Type: Neutral
Formula: C9H9N3O
SMILES:   OC(c1ccccc1)c1[nH]ncn1
InChI:   InChI=1/C9H9N3O/c13-8(9-10-6-11-12-9)7-4-2-1-3-5-7/h1-6,8,13H,(H,10,11,12)/t8-/m1/s1

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)=43.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.35412  SlogP: 0.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207249  Sterimol/B1: 2.90484  Sterimol/B2: 3.56292  Sterimol/B3: 3.89256
  Sterimol/B4: 4.68015  Sterimol/L: 11.0644 
 
 Surface and Volume Properties
  Accessible surface: 369.365  Positive charged surface: 223.951  Negative charged surface: 145.413  Volume: 164.5
  Hydrophobic surface: 219.697  Hydrophilic surface: 149.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.