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


IBS-ZINC03945117

 MMsINC code: MMs01872431
Type: Ionized
Formula: C11H8N5O3-
SMILES:   O=C1NC(=NN=C1)N\N=C\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C11H9N5O3/c17-9-6-13-16-11(14-9)15-12-5-7-1-3-8(4-2-7)10(18)19/h1-6H,(H,18,19)(H2,14,15,16,17)/p-1/b12-5+

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)=57.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.217 g/mol  logS: -2.71148  SlogP: -1.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.61327e-09  Sterimol/B1: 2.09709  Sterimol/B2: 2.09778  Sterimol/B3: 2.54659
  Sterimol/B4: 5.30778  Sterimol/L: 16.8248 
 
 Surface and Volume Properties
  Accessible surface: 469.077  Positive charged surface: 240.327  Negative charged surface: 228.751  Volume: 220.375
  Hydrophobic surface: 174.816  Hydrophilic surface: 294.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01872430
IBS-ZINC03945117