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


NCID-ZINC05372425

 MMsINC code: MMs02456407
Type: Neutral
Formula: C10H6N6O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1-n1ncc(C#N)c1N
InChI:   InChI=1/C10H6N6O4/c11-4-6-5-13-14(10(6)12)8-2-1-7(15(17)18)3-9(8)16(19)20/h1-3,5H,12H2

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)=117.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.196 g/mol  logS: -3.50232  SlogP: 1.14258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115983  Sterimol/B1: 2.40993  Sterimol/B2: 3.17979  Sterimol/B3: 4.02331
  Sterimol/B4: 6.46355  Sterimol/L: 14.4383 
 
 Surface and Volume Properties
  Accessible surface: 443.808  Positive charged surface: 184.962  Negative charged surface: 258.846  Volume: 215.25
  Hydrophobic surface: 157.78  Hydrophilic surface: 286.028
 
 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.