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


IBS-ZINC01868681

 MMsINC code: MMs01779241
Type: Tautomer
Formula: C20H18N10O4
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C/c2ccccc2O)c1CNc1ccccc1C(=O)N
InChI:   InChI=1/C20H18N10O4/c21-17-19(28-34-27-17)30-14(10-23-13-7-3-2-6-12(13)18(22)32)16(25-29-30)20(33)26-24-9-11-5-1-4-8-15(11)31/h1-9,23,31H,10H2,(H2,21,27)(H2,22,32)(H,26,33)/b24-9-

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)=148.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.43 g/mol  logS: -3.95526  SlogP: 0.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910784  Sterimol/B1: 3.99482  Sterimol/B2: 5.6865  Sterimol/B3: 5.87994
  Sterimol/B4: 6.84551  Sterimol/L: 17.8519 
 
 Surface and Volume Properties
  Accessible surface: 714.773  Positive charged surface: 423.489  Negative charged surface: 291.284  Volume: 393.875
  Hydrophobic surface: 322.123  Hydrophilic surface: 392.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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:


MMs01779240
IBS-ZINC01868681