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


NCID-ZINC01870312

 MMsINC code: MMs02376084
Type: Ionized
Formula: C7H5NO7P-
SMILES:   P(O)(O)(=O)c1cc(ccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H6NO7P/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h1-3H,(H,9,10)(H2,13,14,15)/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)=-23.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.091 g/mol  logS: -1.76496  SlogP: -2.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693672  Sterimol/B1: 2.52372  Sterimol/B2: 3.48181  Sterimol/B3: 3.57753
  Sterimol/B4: 5.40078  Sterimol/L: 11.3695 
 
 Surface and Volume Properties
  Accessible surface: 380.63  Positive charged surface: 124.343  Negative charged surface: 256.286  Volume: 173.125
  Hydrophobic surface: 97.4494  Hydrophilic surface: 283.1806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02376083
NCID-ZINC01870312