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


IBS-ZINC02311253

 MMsINC code: MMs01829497
Type: Tautomer
Formula: C21H20FN5
SMILES:   Fc1cc2c3ncnc(N4CCN(CC4)Cc4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C21H20FN5/c22-16-6-7-18-17(12-16)19-20(25-18)21(24-14-23-19)27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12,14,25H,8-11,13H2

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)=120.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.424 g/mol  logS: -4.7414  SlogP: 3.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611223  Sterimol/B1: 2.68887  Sterimol/B2: 2.84871  Sterimol/B3: 4.84595
  Sterimol/B4: 7.84688  Sterimol/L: 17.3331 
 
 Surface and Volume Properties
  Accessible surface: 612.851  Positive charged surface: 399.118  Negative charged surface: 208.294  Volume: 340.5
  Hydrophobic surface: 515.998  Hydrophilic surface: 96.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs01829496
IBS-ZINC02311253