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


NANOSIN-ZINC01877260

 MMsINC code: MMs02199223
Type: Neutral
Formula: C15H13N5O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)CNC(=O)c1ncccc1
InChI:   InChI=1/C15H13N5O5/c21-13-5-4-10(7-12(13)20(24)25)8-18-19-14(22)9-17-15(23)11-3-1-2-6-16-11/h1-8,21H,9H2,(H,17,23)(H,19,22)/b18-8+

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)=117.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.299 g/mol  logS: -3.03378  SlogP: 0.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00196017  Sterimol/B1: 2.36122  Sterimol/B2: 2.38843  Sterimol/B3: 4.16935
  Sterimol/B4: 4.38159  Sterimol/L: 21.031 
 
 Surface and Volume Properties
  Accessible surface: 601.476  Positive charged surface: 342.69  Negative charged surface: 258.785  Volume: 294.625
  Hydrophobic surface: 332.356  Hydrophilic surface: 269.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.