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


IBS-ZINC02227755

 MMsINC code: MMs01809189
Type: Tautomer
Formula: C21H19N7
SMILES:   n12c3c(nc1N/C(/NC2c1ccccc1)=N/c1nc(cc(n1)C)C)cccc3
InChI:   InChI=1/C21H19N7/c1-13-12-14(2)23-19(22-13)26-20-25-18(15-8-4-3-5-9-15)28-17-11-7-6-10-16(17)24-21(28)27-20/h3-12,18H,1-2H3,(H2,22,23,24,25,26,27)/t18-/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)=49.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.432 g/mol  logS: -6.19112  SlogP: 3.78834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12048  Sterimol/B1: 2.21606  Sterimol/B2: 4.20261  Sterimol/B3: 6.58011
  Sterimol/B4: 6.59703  Sterimol/L: 16.8492 
 
 Surface and Volume Properties
  Accessible surface: 599.35  Positive charged surface: 366.41  Negative charged surface: 232.94  Volume: 352.875
  Hydrophobic surface: 476.13  Hydrophilic surface: 123.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01809188
IBS-ZINC02227755