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


NCID-ZINC01689525

 MMsINC code: MMs02322004
Type: Neutral
Formula: C6H5N3O
SMILES:   O=C1NC=Nc2[nH]ccc12
InChI:   InChI=1/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)

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)=7.96986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.126 g/mol  logS: -0.84221  SlogP: 0.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.81303e-07  Sterimol/B1: 2.09715  Sterimol/B2: 2.09716  Sterimol/B3: 3.09424
  Sterimol/B4: 4.48934  Sterimol/L: 9.33572 
 
 Surface and Volume Properties
  Accessible surface: 290.254  Positive charged surface: 168.114  Negative charged surface: 122.14  Volume: 118
  Hydrophobic surface: 109.928  Hydrophilic surface: 180.326
 
 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.