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


ASINEX-ZINC00664458

 MMsINC code: MMs00146968
Type: Neutral
Formula: C18H11F2N5O
SMILES:   Fc1ccc(F)cc1C1c2c(OC(N)=C1C#N)n[nH]c2-c1cccnc1
InChI:   InChI=1/C18H11F2N5O/c19-10-3-4-13(20)11(6-10)14-12(7-21)17(22)26-18-15(14)16(24-25-18)9-2-1-5-23-8-9/h1-6,8,14H,22H2,(H,24,25)/t14-/m1/s1

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)=79.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.316 g/mol  logS: -4.76175  SlogP: 2.96808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258893  Sterimol/B1: 4.25494  Sterimol/B2: 4.40504  Sterimol/B3: 4.84845
  Sterimol/B4: 6.51645  Sterimol/L: 13.2097 
 
 Surface and Volume Properties
  Accessible surface: 524.031  Positive charged surface: 289.021  Negative charged surface: 235.009  Volume: 296.75
  Hydrophobic surface: 321.282  Hydrophilic surface: 202.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.