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


NCID-ZINC05329247

 MMsINC code: MMs02451818
Type: Ionized
Formula: C17H10N3O3-
SMILES:   O=C([O-])c1ccccc1N=Nc1c2c(ccc1N=O)cccc2
InChI:   InChI=1/C17H11N3O3/c21-17(22)13-7-3-4-8-14(13)18-19-16-12-6-2-1-5-11(12)9-10-15(16)20-23/h1-10H,(H,21,22)/p-1/b19-18+

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)=78.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.285 g/mol  logS: -5.84235  SlogP: 4.0166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553284  Sterimol/B1: 3.03502  Sterimol/B2: 3.50361  Sterimol/B3: 4.17678
  Sterimol/B4: 7.46887  Sterimol/L: 14.372 
 
 Surface and Volume Properties
  Accessible surface: 506.205  Positive charged surface: 203.614  Negative charged surface: 293.352  Volume: 274.375
  Hydrophobic surface: 425.885  Hydrophilic surface: 80.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02451817
NCID-ZINC05329247