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


IBS-ZINC01812877

 MMsINC code: MMs01776403
Type: Neutral
Formula: C21H16N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H16N4O2/c26-16-10-8-14(9-11-16)13-22-25-21(27)20-12-19(23-24-20)18-7-3-5-15-4-1-2-6-17(15)18/h1-13,26H,(H,23,24)(H,25,27)/b22-13+

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)=104.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -6.03822  SlogP: 3.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163835  Sterimol/B1: 2.097  Sterimol/B2: 2.88786  Sterimol/B3: 3.83427
  Sterimol/B4: 6.95966  Sterimol/L: 21.2436 
 
 Surface and Volume Properties
  Accessible surface: 641.452  Positive charged surface: 345.748  Negative charged surface: 284.566  Volume: 336.5
  Hydrophobic surface: 458.533  Hydrophilic surface: 182.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.