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


PUBCHEM-ZINC04258347

 MMsINC code: MMs03107775
Type: Neutral
Formula: C19H17N5O
SMILES:   o1nc(C)c(-c2cc3c(ncnc3NCc3cccnc3)cc2)c1C
InChI:   InChI=1/C19H17N5O/c1-12-18(13(2)25-24-12)15-5-6-17-16(8-15)19(23-11-22-17)21-10-14-4-3-7-20-9-14/h3-9,11H,10H2,1-2H3,(H,21,22,23)

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)=77.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -4.45141  SlogP: 4.17514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155908  Sterimol/B1: 2.26821  Sterimol/B2: 3.79433  Sterimol/B3: 6.80143
  Sterimol/B4: 7.97184  Sterimol/L: 14.171 
 
 Surface and Volume Properties
  Accessible surface: 593.691  Positive charged surface: 384.382  Negative charged surface: 204.535  Volume: 320.75
  Hydrophobic surface: 470.412  Hydrophilic surface: 123.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.