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


PUBCHEM-ZINC06511929

 MMsINC code: MMs03776826
Type: Neutral
Formula: C16H19N3O3
SMILES:   Oc1ccc(cc1)\C=C/1\NC(=NC\1=O)N1CC(CCC1)CO
InChI:   InChI=1/C16H19N3O3/c20-10-12-2-1-7-19(9-12)16-17-14(15(22)18-16)8-11-3-5-13(21)6-4-11/h3-6,8,12,20-21H,1-2,7,9-10H2,(H,17,18,22)/b14-8+/t12-/m0/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)=59.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.53275  SlogP: 0.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338098  Sterimol/B1: 2.72681  Sterimol/B2: 3.45326  Sterimol/B3: 3.95253
  Sterimol/B4: 4.76434  Sterimol/L: 17.1046 
 
 Surface and Volume Properties
  Accessible surface: 544.139  Positive charged surface: 384.662  Negative charged surface: 159.477  Volume: 284.75
  Hydrophobic surface: 360.929  Hydrophilic surface: 183.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.