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


NCID-ZINC01748640

 MMsINC code: MMs02361516
Type: Neutral
Formula: C14H11N3O4
SMILES:   O=C1NC(=O)NC(\C=C\C=C\c2ccccc2)=C1[N+](=O)[O-]
InChI:   InChI=1/C14H11N3O4/c18-13-12(17(20)21)11(15-14(19)16-13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H2,15,16,18,19)/b8-4+,9-5+

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)=55.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.259 g/mol  logS: -4.94455  SlogP: 1.5837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000414546  Sterimol/B1: 2.15173  Sterimol/B2: 2.18497  Sterimol/B3: 4.45768
  Sterimol/B4: 5.21321  Sterimol/L: 16.2898 
 
 Surface and Volume Properties
  Accessible surface: 507.612  Positive charged surface: 220.908  Negative charged surface: 286.704  Volume: 247.75
  Hydrophobic surface: 286.247  Hydrophilic surface: 221.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.