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


ASINEX-ZINC04498766

 MMsINC code: MMs00343644
Type: Neutral
Formula: C14H10N4O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N/c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C14H10N4O3/c19-14-4-2-12(18(20)21)6-10(14)7-15-11-1-3-13-9(5-11)8-16-17-13/h1-8,19H,(H,16,17)/b15-7-

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)=110.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.259 g/mol  logS: -4.02062  SlogP: 2.9273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164058  Sterimol/B1: 2.83609  Sterimol/B2: 3.43798  Sterimol/B3: 4.63726
  Sterimol/B4: 6.60188  Sterimol/L: 12.4988 
 
 Surface and Volume Properties
  Accessible surface: 452.497  Positive charged surface: 252.486  Negative charged surface: 197.294  Volume: 242.625
  Hydrophobic surface: 249.06  Hydrophilic surface: 203.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.