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


CHEMBRIDGE-ZINC00314023

 MMsINC code: MMs00607085
Type: Neutral
Formula: C10H9N3O2
SMILES:   O=[N+]([O-])c1ccc(-n2nc(cc2)C)cc1
InChI:   InChI=1/C10H9N3O2/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)13(14)15/h2-7H,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)=59.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -2.64241  SlogP: 2.08892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00635408  Sterimol/B1: 2.10072  Sterimol/B2: 2.51241  Sterimol/B3: 2.83515
  Sterimol/B4: 4.87959  Sterimol/L: 13.8396 
 
 Surface and Volume Properties
  Accessible surface: 397.703  Positive charged surface: 174.469  Negative charged surface: 223.233  Volume: 186.625
  Hydrophobic surface: 283.763  Hydrophilic surface: 113.94
 
 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.