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


PUBCHEM-ZINC02714803

MMsINC code: MMs02911816

Type: Neutral
Formula: C20H17FN4O
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NCCO)-c2ccccc2)cc1
InChI:   InChI=1/C20H17FN4O/c21-15-6-8-16(9-7-15)25-12-17(14-4-2-1-3-5-14)18-19(22-10-11-26)23-13-24-20(18)25/h1-9,12-13,26H,10-11H2,(H,22,23,24)

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)=91.0831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.381 g/mol  logS: -6.15911  SlogP: 3.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565263  Sterimol/B1: 2.48405  Sterimol/B2: 3.10418  Sterimol/B3: 3.4041
  Sterimol/B4: 9.10208  Sterimol/L: 16.2577 
 
 Surface and Volume Properties
  Accessible surface: 586.272  Positive charged surface: 368.785  Negative charged surface: 212.866  Volume: 325.875
  Hydrophobic surface: 476.774  Hydrophilic surface: 109.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.