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


KEYORGANICS-ZINC04108309

 MMsINC code: MMs02123989
Type: Neutral
Formula: C7H11N3O
SMILES:   OCCN(C)c1nccnc1
InChI:   InChI=1/C7H11N3O/c1-10(4-5-11)7-6-8-2-3-9-7/h2-3,6,11H,4-5H2,1H3

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)=63.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: 1.09527  SlogP: -0.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126659  Sterimol/B1: 2.17508  Sterimol/B2: 2.7898  Sterimol/B3: 3.16535
  Sterimol/B4: 5.79048  Sterimol/L: 10.2583 
 
 Surface and Volume Properties
  Accessible surface: 343.484  Positive charged surface: 316.332  Negative charged surface: 27.1514  Volume: 155
  Hydrophobic surface: 269.446  Hydrophilic surface: 74.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.