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


ENAMINE-ZINC03533722

 MMsINC code: MMs01495118
Type: Neutral
Formula: C17H14N2O3
SMILES:   O(Cc1c2c(ccc1)cccc2)c1ccc(nc1[N+](=O)[O-])C
InChI:   InChI=1/C17H14N2O3/c1-12-9-10-16(17(18-12)19(20)21)22-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10H,11H2,1H3

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)=117.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -5.23778  SlogP: 4.29682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00589653  Sterimol/B1: 2.38034  Sterimol/B2: 2.51208  Sterimol/B3: 4.04425
  Sterimol/B4: 6.0884  Sterimol/L: 15.8501 
 
 Surface and Volume Properties
  Accessible surface: 516.189  Positive charged surface: 254.935  Negative charged surface: 251.032  Volume: 273
  Hydrophobic surface: 421.989  Hydrophilic surface: 94.2
 
 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.