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


NANOSIN-ZINC04428012

 MMsINC code: MMs02207397
Type: Ionized
Formula: C16H9N4O6-
SMILES:   O=C([O-])c1ccc(Nc2c3ncccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C16H10N4O6/c21-16(22)9-3-5-10(6-4-9)18-15-13(20(25)26)8-12(19(23)24)11-2-1-7-17-14(11)15/h1-8,18H,(H,21,22)/p-1

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)=115.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.27 g/mol  logS: -5.40405  SlogP: 2.1583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864442  Sterimol/B1: 2.51711  Sterimol/B2: 2.55489  Sterimol/B3: 4.35636
  Sterimol/B4: 8.80385  Sterimol/L: 15.9484 
 
 Surface and Volume Properties
  Accessible surface: 536.805  Positive charged surface: 204.296  Negative charged surface: 327.295  Volume: 285.625
  Hydrophobic surface: 280.198  Hydrophilic surface: 256.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02207396
NANOSIN-ZINC04428012