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


IBS-ZINC02451555

 MMsINC code: MMs01868531
Type: Tautomer
Formula: C25H20N8O3
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C/c2ccc(cc2)-c2ccccc2)c1-c1cc(OC
)ccc1
InChI:   InChI=1/C25H20N8O3/c1-35-20-9-5-8-19(14-20)22-21(28-32-33(22)24-23(26)30-36-31-24)25(34)29-27-15-16-10-12-18(13-11-16)17-6-3-2-4-7-17/h2-15H,1H3,(H2,26,30)(H,29,34)/b27-15-

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)=199.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.488 g/mol  logS: -7.21975  SlogP: 3.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264578  Sterimol/B1: 2.85272  Sterimol/B2: 3.06038  Sterimol/B3: 3.89186
  Sterimol/B4: 10.642  Sterimol/L: 20.2914 
 
 Surface and Volume Properties
  Accessible surface: 756.307  Positive charged surface: 438.715  Negative charged surface: 307.873  Volume: 432.375
  Hydrophobic surface: 497.241  Hydrophilic surface: 259.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01868530
IBS-ZINC02451555