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


CHEMBLOCK-ZINC01430268

 MMsINC code: MMs00523382
Type: Neutral
Formula: C15H12FN6+
SMILES:   Fc1cc(-n2nnc(-c3[nH+]c4c([nH]3)cccc4)c2N)ccc1
InChI:   InChI=1/C15H11FN6/c16-9-4-3-5-10(8-9)22-14(17)13(20-21-22)15-18-11-6-1-2-7-12(11)19-15/h1-8H,17H2,(H,18,19)/p+1

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)=79.3724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.301 g/mol  logS: -4.43594  SlogP: 1.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174317  Sterimol/B1: 2.46547  Sterimol/B2: 2.9443  Sterimol/B3: 3.43495
  Sterimol/B4: 4.25417  Sterimol/L: 17.2647 
 
 Surface and Volume Properties
  Accessible surface: 510.924  Positive charged surface: 271.685  Negative charged surface: 239.239  Volume: 265.75
  Hydrophobic surface: 367.799  Hydrophilic surface: 143.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00523383
CHEMBLOCK-ZINC01430268