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


IBS-ZINC02358410

 MMsINC code: MMs01842511
Type: Neutral
Formula: C18H19N5O
SMILES:   O=C/1N(NC(=C)\C\1=C\Nc1ccc(cc1)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C18H19N5O/c1-11-5-7-15(8-6-11)19-10-16-14(4)22-23(17(16)24)18-20-12(2)9-13(3)21-18/h5-10,19,22H,4H2,1-3H3/b16-10-

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)=93.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -4.36715  SlogP: 2.76276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00487106  Sterimol/B1: 2.10396  Sterimol/B2: 2.51225  Sterimol/B3: 4.54634
  Sterimol/B4: 6.93295  Sterimol/L: 18.7757 
 
 Surface and Volume Properties
  Accessible surface: 612.545  Positive charged surface: 368.385  Negative charged surface: 244.16  Volume: 317.75
  Hydrophobic surface: 493.824  Hydrophilic surface: 118.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.