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


PUBCHEM-ZINC05423216

 MMsINC code: MMs03265083
Type: Neutral
Formula: C10H9N3O2
SMILES:   O=[N+]([O-])c1ccc(-n2ncc(c2)C)cc1
InChI:   InChI=1/C10H9N3O2/c1-8-6-11-12(7-8)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)=60.1193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -2.48949  SlogP: 2.08892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00631496  Sterimol/B1: 2.1018  Sterimol/B2: 2.51204  Sterimol/B3: 3.03238
  Sterimol/B4: 4.49522  Sterimol/L: 13.8562 
 
 Surface and Volume Properties
  Accessible surface: 399.176  Positive charged surface: 190.985  Negative charged surface: 208.191  Volume: 185.75
  Hydrophobic surface: 287.7  Hydrophilic surface: 111.476
 
 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.