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


IBS-ZINC01782762

 MMsINC code: MMs01774598
Type: Ionized
Formula: C11H10N3O8-
SMILES:   Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C11H11N3O8/c1-5(15)12-7(11(17)18)2-6-3-8(13(19)20)10(16)9(4-6)14(21)22/h3-4,7,16H,2H2,1H3,(H,12,15)(H,17,18)/p-1/t7-/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)=67.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.214 g/mol  logS: -3.07464  SlogP: -0.99433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173489  Sterimol/B1: 2.33955  Sterimol/B2: 2.99396  Sterimol/B3: 4.75534
  Sterimol/B4: 7.56119  Sterimol/L: 12.2838 
 
 Surface and Volume Properties
  Accessible surface: 480.728  Positive charged surface: 185.453  Negative charged surface: 295.275  Volume: 241.75
  Hydrophobic surface: 178.977  Hydrophilic surface: 301.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01774597
IBS-ZINC01782762