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


IBS-ZINC05460119

 MMsINC code: MMs01950520
Type: Tautomer
Formula: C22H17ClFN3
SMILES:   Clc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccccc1F
InChI:   InChI=1/C22H17ClFN3/c23-15-11-9-14(10-12-15)19-13-21(16-5-1-2-6-17(16)24)27-20-8-4-3-7-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21+/m1/s1

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)=61.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.85 g/mol  logS: -7.01247  SlogP: 6.1661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118336  Sterimol/B1: 2.55844  Sterimol/B2: 3.12792  Sterimol/B3: 5.59012
  Sterimol/B4: 8.53465  Sterimol/L: 16.6156 
 
 Surface and Volume Properties
  Accessible surface: 594.207  Positive charged surface: 291.443  Negative charged surface: 302.764  Volume: 346.375
  Hydrophobic surface: 539.576  Hydrophilic surface: 54.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01950519
IBS-ZINC05460119