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


NCID-ZINC01719163

 MMsINC code: MMs02344361
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1c2c(n(nc2)C)ccc1
InChI:   InChI=1/C8H7N3O2/c1-10-7-3-2-4-8(11(12)13)6(7)5-9-10/h2-5H,1H3

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)=49.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.35184  SlogP: 1.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152043  Sterimol/B1: 2.09815  Sterimol/B2: 2.51316  Sterimol/B3: 4.26259
  Sterimol/B4: 4.79192  Sterimol/L: 11.1331 
 
 Surface and Volume Properties
  Accessible surface: 342.727  Positive charged surface: 188.53  Negative charged surface: 148.358  Volume: 153.625
  Hydrophobic surface: 247.394  Hydrophilic surface: 95.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.