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


IBS-ZINC05210445

 MMsINC code: MMs01931653
Type: Tautomer
Formula: C21H18N4O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(C(C#N)C#N)C1C(=NNC1=O)C
InChI:   InChI=1/C21H18N4O2/c1-14-19(21(26)25-24-14)20(17(11-22)12-23)16-8-5-9-18(10-16)27-13-15-6-3-2-4-7-15/h2-10,17,19-20H,13H2,1H3,(H,25,26)/t19-,20-/m0/s1

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)=94.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -4.24726  SlogP: 3.40087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132115  Sterimol/B1: 2.29478  Sterimol/B2: 3.71971  Sterimol/B3: 5.16541
  Sterimol/B4: 8.06433  Sterimol/L: 16.9751 
 
 Surface and Volume Properties
  Accessible surface: 612.872  Positive charged surface: 323.71  Negative charged surface: 289.162  Volume: 345
  Hydrophobic surface: 388.427  Hydrophilic surface: 224.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01931652
IBS-ZINC05210445