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


PUBCHEM-ZINC05409225

 MMsINC code: MMs03260028
Type: Ionized
Formula: C10H8N3O6-
SMILES:   OC(C(O)C(=O)[O-])c1[nH]c2cc([N+](=O)[O-])ccc2n1
InChI:   InChI=1/C10H9N3O6/c14-7(8(15)10(16)17)9-11-5-2-1-4(13(18)19)3-6(5)12-9/h1-3,7-8,14-15H,(H,11,12)(H,16,17)/p-1/t7-,8-/m1/s1

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)=42.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.189 g/mol  logS: -2.2514  SlogP: -1.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313605  Sterimol/B1: 2.84429  Sterimol/B2: 3.18205  Sterimol/B3: 3.36334
  Sterimol/B4: 5.05325  Sterimol/L: 13.5749 
 
 Surface and Volume Properties
  Accessible surface: 427.762  Positive charged surface: 185.363  Negative charged surface: 242.4  Volume: 204.75
  Hydrophobic surface: 170.774  Hydrophilic surface: 256.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03260027
PUBCHEM-ZINC05409225