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


IFLAB-ZINC01806016

 MMsINC code: MMs01987089
Type: Neutral
Formula: C21H16N8O2
SMILES:   O1CCCC1Cn1c2nc(C#N)c(nc2c(C=2NC(=O)c3c(N=2)cccc3)c1N)C#N
InChI:   InChI=1/C21H16N8O2/c22-8-14-15(9-23)27-20-17(25-14)16(18(24)29(20)10-11-4-3-7-31-11)19-26-13-6-2-1-5-12(13)21(30)28-19/h1-2,5-6,11H,3-4,7,10,24H2,(H,26,28,30)/t11-/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)=94.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.413 g/mol  logS: -5.04026  SlogP: 2.02397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828712  Sterimol/B1: 3.90155  Sterimol/B2: 4.07633  Sterimol/B3: 4.71796
  Sterimol/B4: 8.73493  Sterimol/L: 17.6406 
 
 Surface and Volume Properties
  Accessible surface: 680.347  Positive charged surface: 414.559  Negative charged surface: 265.788  Volume: 368.5
  Hydrophobic surface: 370.812  Hydrophilic surface: 309.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.