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


ENAMINE-ZINC03379917

 MMsINC code: MMs01406236
Type: Neutral
Formula: C16H17N3O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)COC(=O)c1ncc(nc1)C
InChI:   InChI=1/C16H17N3O4/c1-11-7-18-14(9-17-11)16(21)23-10-15(20)19-8-12-3-5-13(22-2)6-4-12/h3-7,9H,8,10H2,1-2H3,(H,19,20)

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)=94.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -1.70749  SlogP: 1.53322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271187  Sterimol/B1: 3.13935  Sterimol/B2: 3.27097  Sterimol/B3: 4.25882
  Sterimol/B4: 4.50983  Sterimol/L: 21.5067 
 
 Surface and Volume Properties
  Accessible surface: 601.96  Positive charged surface: 429.255  Negative charged surface: 172.705  Volume: 294.5
  Hydrophobic surface: 461.835  Hydrophilic surface: 140.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.