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


APOLLO-ZINC00148271

 MMsINC code: MMs00043561
Type: Tautomer
Formula: C10H12N4
SMILES:   n1cccc(C#N)c1N1CCNCC1
InChI:   InChI=1/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2

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)=92.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.234 g/mol  logS: -0.63212  SlogP: 0.362884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17962  Sterimol/B1: 3.51962  Sterimol/B2: 3.57724  Sterimol/B3: 3.57869
  Sterimol/B4: 5.97131  Sterimol/L: 11.6338 
 
 Surface and Volume Properties
  Accessible surface: 392.475  Positive charged surface: 300.126  Negative charged surface: 92.3488  Volume: 188.625
  Hydrophobic surface: 279.246  Hydrophilic surface: 113.229
 
 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:  
   
Parent related molecule:


MMs00043560
APOLLO-ZINC00148271