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


IBS-ZINC04753976

 MMsINC code: MMs01891829
Type: Neutral
Formula: C18H13N7O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\Nc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C18H13N7O3/c26-16-7-6-14(25(27)28)8-12(16)9-21-23-17-15-10-22-24(18(15)20-11-19-17)13-4-2-1-3-5-13/h1-11,26H,(H,19,20,23)/b21-9+

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)=131.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.348 g/mol  logS: -5.4144  SlogP: 2.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00591367  Sterimol/B1: 2.62314  Sterimol/B2: 2.7157  Sterimol/B3: 4.08275
  Sterimol/B4: 4.7968  Sterimol/L: 21.3603 
 
 Surface and Volume Properties
  Accessible surface: 622.072  Positive charged surface: 353.038  Negative charged surface: 263.011  Volume: 328.625
  Hydrophobic surface: 403.482  Hydrophilic surface: 218.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.