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


IBS-ZINC04812715

 MMsINC code: MMs01896272
Type: Neutral
Formula: C14H12N4O3
SMILES:   o1nc2c(n1)ccc(Nc1ccc(cc1)CC)c2[N+](=O)[O-]
InChI:   InChI=1/C14H12N4O3/c1-2-9-3-5-10(6-4-9)15-12-8-7-11-13(17-21-16-11)14(12)18(19)20/h3-8,15H,2H2,1H3

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)=128.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.275 g/mol  logS: -5.23922  SlogP: 3.43697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491579  Sterimol/B1: 2.47328  Sterimol/B2: 3.44687  Sterimol/B3: 3.82668
  Sterimol/B4: 5.68695  Sterimol/L: 15.0052 
 
 Surface and Volume Properties
  Accessible surface: 489.526  Positive charged surface: 240.583  Negative charged surface: 248.944  Volume: 250.375
  Hydrophobic surface: 278.118  Hydrophilic surface: 211.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.