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


PUBCHEM-ZINC06404143

 MMsINC code: MMs03708730
Type: Neutral
Formula: C17H21N3O3
SMILES:   O(C)c1ccc(cc1)\C=C/1\NC(=NC\1=O)N1CC(CCC1)CO
InChI:   InChI=1/C17H21N3O3/c1-23-14-6-4-12(5-7-14)9-15-16(22)19-17(18-15)20-8-2-3-13(10-20)11-21/h4-7,9,13,21H,2-3,8,10-11H2,1H3,(H,18,19,22)/b15-9+/t13-/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)=70.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.94508  SlogP: 1.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306793  Sterimol/B1: 2.41031  Sterimol/B2: 3.04071  Sterimol/B3: 3.72563
  Sterimol/B4: 6.44428  Sterimol/L: 17.6441 
 
 Surface and Volume Properties
  Accessible surface: 569.173  Positive charged surface: 427.256  Negative charged surface: 141.917  Volume: 304.75
  Hydrophobic surface: 427.489  Hydrophilic surface: 141.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.