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


ENAMINE-ZINC00075259

 MMsINC code: MMs01223179
Type: Tautomer
Formula: C17H15N3O4
SMILES:   Oc1ccccc1C1=NNC(=O)C1C(C[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C17H15N3O4/c21-14-9-5-4-8-12(14)16-15(17(22)19-18-16)13(10-20(23)24)11-6-2-1-3-7-11/h1-9,13,15,21H,10H2,(H,19,22)/t13-,15-/m1/s1

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)=108.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.07706  SlogP: 1.9028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.340464  Sterimol/B1: 2.54102  Sterimol/B2: 2.97032  Sterimol/B3: 5.80358
  Sterimol/B4: 8.91456  Sterimol/L: 11.4702 
 
 Surface and Volume Properties
  Accessible surface: 507.223  Positive charged surface: 263.934  Negative charged surface: 243.289  Volume: 287.75
  Hydrophobic surface: 322.049  Hydrophilic surface: 185.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs01223178
ENAMINE-ZINC00075259