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


IBS-ZINC06670179

 MMsINC code: MMs01965573
Type: Neutral
Formula: C20H18N6O
SMILES:   O=C(Nc1n(ncc1C#N)-c1nc(cc(n1)C)C)\C=C\c1ccccc1C
InChI:   InChI=1/C20H18N6O/c1-13-6-4-5-7-16(13)8-9-18(27)25-19-17(11-21)12-22-26(19)20-23-14(2)10-15(3)24-20/h4-10,12H,1-3H3,(H,25,27)/b9-8+

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)=124.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.405 g/mol  logS: -5.28209  SlogP: 3.11114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249996  Sterimol/B1: 2.24191  Sterimol/B2: 4.17528  Sterimol/B3: 5.21359
  Sterimol/B4: 6.53484  Sterimol/L: 17.84 
 
 Surface and Volume Properties
  Accessible surface: 641.917  Positive charged surface: 378.89  Negative charged surface: 263.027  Volume: 345.875
  Hydrophobic surface: 514.046  Hydrophilic surface: 127.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.