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


NCID-ZINC03653556

 MMsINC code: MMs02380951
Type: Neutral
Formula: C10H13BrN2O4
SMILES:   BrC1=CN(C2CC(CC2O)CO)C(=O)NC1=O
InChI:   InChI=1/C10H13BrN2O4/c11-6-3-13(10(17)12-9(6)16)7-1-5(4-14)2-8(7)15/h3,5,7-8,14-15H,1-2,4H2,(H,12,16,17)/t5-,7+,8+/m1/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)=28.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.128 g/mol  logS: -1.68977  SlogP: 0.0152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159009  Sterimol/B1: 2.87473  Sterimol/B2: 3.80698  Sterimol/B3: 3.9409
  Sterimol/B4: 4.17957  Sterimol/L: 13.8861 
 
 Surface and Volume Properties
  Accessible surface: 446.592  Positive charged surface: 253.114  Negative charged surface: 193.478  Volume: 227.75
  Hydrophobic surface: 256.394  Hydrophilic surface: 190.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.