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


PUBCHEM-ZINC01292934

 MMsINC code: MMs02795841
Type: Neutral
Formula: C16H19N3O2
SMILES:   OC(=O)c1c2c(ncnc2NC2CCCCC2C)ccc1
InChI:   InChI=1/C16H19N3O2/c1-10-5-2-3-7-12(10)19-15-14-11(16(20)21)6-4-8-13(14)17-9-18-15/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,20,21)(H,17,18,19)/t10-,12-/m1/s1

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)=56.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.88445  SlogP: 3.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114258  Sterimol/B1: 2.33727  Sterimol/B2: 2.89263  Sterimol/B3: 5.21983
  Sterimol/B4: 7.01107  Sterimol/L: 14.3209 
 
 Surface and Volume Properties
  Accessible surface: 493.328  Positive charged surface: 335.395  Negative charged surface: 153.004  Volume: 274.875
  Hydrophobic surface: 347.76  Hydrophilic surface: 145.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02795842
PUBCHEM-ZINC01292934