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


PUBCHEM-ZINC04600366

MMsINC code: MMs03140339

Type: Neutral
Formula: C11H13N5
SMILES:   n1c(CCCC)c(C#N)c(N)c(C#N)c1N
InChI:   InChI=1/C11H13N5/c1-2-3-4-9-7(5-12)10(14)8(6-13)11(15)16-9/h2-4H2,1H3,(H4,14,15,16)

Download   format file 
Drug Similarity  |  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)=45.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -2.12722  SlogP: 1.33194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705442  Sterimol/B1: 2.1446  Sterimol/B2: 4.16477  Sterimol/B3: 4.47592
  Sterimol/B4: 5.50361  Sterimol/L: 14.2768 
 
 Surface and Volume Properties
  Accessible surface: 445.552  Positive charged surface: 288.418  Negative charged surface: 157.134  Volume: 213.25
  Hydrophobic surface: 175.686  Hydrophilic surface: 269.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.