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


CHEMBRIDGE-ZINC00187062

 MMsINC code: MMs00594073
Type: Neutral
Formula: C9H13FN4
SMILES:   Fc1cnc(nc1N)N1CCCCC1
InChI:   InChI=1/C9H13FN4/c10-7-6-12-9(13-8(7)11)14-4-2-1-3-5-14/h6H,1-5H2,(H2,11,12,13)

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)=40.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.229 g/mol  logS: -1.89816  SlogP: 1.1882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573669  Sterimol/B1: 2.4854  Sterimol/B2: 2.65818  Sterimol/B3: 3.43199
  Sterimol/B4: 5.51034  Sterimol/L: 12.0618 
 
 Surface and Volume Properties
  Accessible surface: 389.523  Positive charged surface: 311.055  Negative charged surface: 78.468  Volume: 182.375
  Hydrophobic surface: 285.327  Hydrophilic surface: 104.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.