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


ENAMINE-ZINC03443727

 MMsINC code: MMs01445879
Type: Neutral
Formula: C16H17BrN4O3
SMILES:   Brc1ccccc1-c1oc(nn1)CN1C(=O)C(NC1=O)(CC)CC
InChI:   InChI=1/C16H17BrN4O3/c1-3-16(4-2)14(22)21(15(23)18-16)9-12-19-20-13(24-12)10-7-5-6-8-11(10)17/h5-8H,3-4,9H2,1-2H3,(H,18,23)

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)=42.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.241 g/mol  logS: -5.74959  SlogP: 3.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107411  Sterimol/B1: 3.62925  Sterimol/B2: 4.19881  Sterimol/B3: 4.65502
  Sterimol/B4: 4.72029  Sterimol/L: 16.05 
 
 Surface and Volume Properties
  Accessible surface: 552.87  Positive charged surface: 295.206  Negative charged surface: 257.664  Volume: 320.125
  Hydrophobic surface: 393.391  Hydrophilic surface: 159.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.