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


PUBCHEM-ZINC05581959

 MMsINC code: MMs03313616
Type: Neutral
Formula: C19H20N4O4
SMILES:   O1CC(O)C(O)C(O)C1N/1c2c(cccc2)C(=N\C\1=N/c1ccccc1)N
InChI:   InChI=1/C19H20N4O4/c20-17-12-8-4-5-9-13(12)23(18-16(26)15(25)14(24)10-27-18)19(22-17)21-11-6-2-1-3-7-11/h1-9,14-16,18,24-26H,10H2,(H2,20,21,22)/t14-,15-,16-,18-/m1/s1

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)=105.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -3.51589  SlogP: 0.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12682  Sterimol/B1: 3.77195  Sterimol/B2: 4.22588  Sterimol/B3: 4.66137
  Sterimol/B4: 8.76982  Sterimol/L: 13.5484 
 
 Surface and Volume Properties
  Accessible surface: 584.205  Positive charged surface: 384.236  Negative charged surface: 199.968  Volume: 335.625
  Hydrophobic surface: 388.148  Hydrophilic surface: 196.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.