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


PUBCHEM-ZINC05115372

 MMsINC code: MMs03203384
Type: Neutral
Formula: C15H15N5
SMILES:   [nH]1ncc2c1c(N=Nc1ccc(N(C)C)cc1)ccc2
InChI:   InChI=1/C15H15N5/c1-20(2)13-8-6-12(7-9-13)17-18-14-5-3-4-11-10-16-19-15(11)14/h3-10H,1-2H3,(H,16,19)/b18-17+

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)=80.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.32 g/mol  logS: -3.48781  SlogP: 4.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00487063  Sterimol/B1: 2.376  Sterimol/B2: 2.51825  Sterimol/B3: 3.60061
  Sterimol/B4: 5.43146  Sterimol/L: 16.6798 
 
 Surface and Volume Properties
  Accessible surface: 515.853  Positive charged surface: 344.019  Negative charged surface: 165.45  Volume: 262.625
  Hydrophobic surface: 462.093  Hydrophilic surface: 53.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.