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


CHEMDIV-ZINC00237626

 MMsINC code: MMs00845007
Type: Neutral
Formula: C11H15N3
SMILES:   n12nc(CC)c(c1N=C(C=C2C)C)C
InChI:   InChI=1/C11H15N3/c1-5-10-9(4)11-12-7(2)6-8(3)14(11)13-10/h6H,5H2,1-4H3

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)=43.6537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.262 g/mol  logS: -1.89239  SlogP: 2.72069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587502  Sterimol/B1: 2.05691  Sterimol/B2: 3.63002  Sterimol/B3: 4.28501
  Sterimol/B4: 4.97332  Sterimol/L: 12.4083 
 
 Surface and Volume Properties
  Accessible surface: 423.102  Positive charged surface: 281.084  Negative charged surface: 142.018  Volume: 201.375
  Hydrophobic surface: 375.291  Hydrophilic surface: 47.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.