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


ENAMINE-ZINC00075265

 MMsINC code: MMs01223180
Type: Neutral
Formula: C17H15N3O4
SMILES:   Oc1ccccc1-c1[nH]nc(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/h1-9,13,21H,10H2,(H2,18,19,22)/t13-/m0/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)=89.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.24166  SlogP: 2.8965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256681  Sterimol/B1: 3.06164  Sterimol/B2: 3.49382  Sterimol/B3: 6.45211
  Sterimol/B4: 6.78898  Sterimol/L: 13.1221 
 
 Surface and Volume Properties
  Accessible surface: 516.172  Positive charged surface: 285.718  Negative charged surface: 230.454  Volume: 289.5
  Hydrophobic surface: 317.814  Hydrophilic surface: 198.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01223181
ENAMINE-ZINC00075265