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


CHEMBRIDGE-ZINC04806554

 MMsINC code: MMs00787556
Type: Neutral
Formula: C14H11N5O3
SMILES:   O(c1ccccc1)c1nnnn1Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11N5O3/c20-19(21)12-8-6-11(7-9-12)10-18-14(15-16-17-18)22-13-4-2-1-3-5-13/h1-9H,10H2

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)=107.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.274 g/mol  logS: -4.17205  SlogP: 2.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967621  Sterimol/B1: 3.08866  Sterimol/B2: 4.02311  Sterimol/B3: 4.25078
  Sterimol/B4: 6.18549  Sterimol/L: 15.1872 
 
 Surface and Volume Properties
  Accessible surface: 505.183  Positive charged surface: 215.511  Negative charged surface: 255.788  Volume: 259.125
  Hydrophobic surface: 373.055  Hydrophilic surface: 132.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.