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


CHEMBRIDGE-ZINC04674650

 MMsINC code: MMs00775879
Type: Neutral
Formula: C11H16N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC
InChI:   InChI=1/C11H16N4O2/c1-12-10-8-9(2-3-11(10)15(16)17)14-6-4-13-5-7-14/h2-3,8,12-13H,4-7H2,1H3

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)=141.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.81476  SlogP: 1.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457782  Sterimol/B1: 2.061  Sterimol/B2: 2.71242  Sterimol/B3: 3.3976
  Sterimol/B4: 7.16362  Sterimol/L: 12.9401 
 
 Surface and Volume Properties
  Accessible surface: 447.492  Positive charged surface: 321.931  Negative charged surface: 125.561  Volume: 222
  Hydrophobic surface: 314.955  Hydrophilic surface: 132.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00775880
CHEMBRIDGE-ZINC04674650