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


ASINEX-ZINC00422809

 MMsINC code: MMs00134536
Type: Neutral
Formula: C18H13N5
SMILES:   n1cc(ccc1)C=1NN=C(c2c(N=1)cccc2)c1ccncc1
InChI:   InChI=1/C18H13N5/c1-2-6-16-15(5-1)17(13-7-10-19-11-8-13)22-23-18(21-16)14-4-3-9-20-12-14/h1-12H,(H,21,23)

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)=123.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.337 g/mol  logS: -3.3617  SlogP: 2.9105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795549  Sterimol/B1: 2.86946  Sterimol/B2: 3.34634  Sterimol/B3: 4.17788
  Sterimol/B4: 8.73012  Sterimol/L: 14.6155 
 
 Surface and Volume Properties
  Accessible surface: 532.929  Positive charged surface: 368.037  Negative charged surface: 164.892  Volume: 286
  Hydrophobic surface: 457.253  Hydrophilic surface: 75.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.