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


CHEMBRIDGE-ZINC00370200

 MMsINC code: MMs00610788
Type: Neutral
Formula: C18H15N3O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)Nc2cc([N+](=O)[O-])c(cc2)C)c1C
InChI:   InChI=1/C18H15N3O4/c1-11-8-9-14(10-15(11)21(23)24)19-18(22)16-12(2)25-20-17(16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,22)

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)=110.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.335 g/mol  logS: -5.66049  SlogP: 4.11894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866428  Sterimol/B1: 3.55265  Sterimol/B2: 4.1325  Sterimol/B3: 5.17349
  Sterimol/B4: 7.09833  Sterimol/L: 14.6274 
 
 Surface and Volume Properties
  Accessible surface: 574.886  Positive charged surface: 264.56  Negative charged surface: 310.326  Volume: 307.875
  Hydrophobic surface: 441.282  Hydrophilic surface: 133.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.