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


ASINEX-ZINC00055462

 MMsINC code: MMs00066352
Type: Neutral
Formula: C19H16N4O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C19H16N4O/c1-13-7-6-10-16(11-13)22-14(2)21-18-17(19(22)24)12-20-23(18)15-8-4-3-5-9-15/h3-12H,1-2H3

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)=113.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.85577  SlogP: 3.89102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746933  Sterimol/B1: 2.40445  Sterimol/B2: 3.7456  Sterimol/B3: 5.95358
  Sterimol/B4: 6.0374  Sterimol/L: 16.7568 
 
 Surface and Volume Properties
  Accessible surface: 568.286  Positive charged surface: 323.481  Negative charged surface: 244.805  Volume: 306.125
  Hydrophobic surface: 511.576  Hydrophilic surface: 56.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.