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


PUBCHEM-ZINC01031662

 MMsINC code: MMs02760250
Type: Neutral
Formula: C16H18N6O3
SMILES:   O=C1N(CCCC(NC(=O)C)c2nn(nn2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C16H18N6O3/c1-10(23)17-13(14-18-20-21(2)19-14)8-5-9-22-15(24)11-6-3-4-7-12(11)16(22)25/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,17,23)/t13-/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)=60.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.359 g/mol  logS: -1.96251  SlogP: 0.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414001  Sterimol/B1: 2.09439  Sterimol/B2: 2.78927  Sterimol/B3: 3.91757
  Sterimol/B4: 8.20664  Sterimol/L: 18.3695 
 
 Surface and Volume Properties
  Accessible surface: 600.263  Positive charged surface: 376.392  Negative charged surface: 223.871  Volume: 309.875
  Hydrophobic surface: 426.516  Hydrophilic surface: 173.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.