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


NCID-ZINC05462029

 MMsINC code: MMs02464098
Type: Neutral
Formula: C11H14BrN3O5
SMILES:   BrCC(=O)NCC1OC(N2C=CC(=O)NC2=O)CC1O
InChI:   InChI=1/C11H14BrN3O5/c12-4-9(18)13-5-7-6(16)3-10(20-7)15-2-1-8(17)14-11(15)19/h1-2,6-7,10,16H,3-5H2,(H,13,18)(H,14,17,19)/t6-,7-,10+/m0/s1

Download   format file 
Drug Similarity  |  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)=33.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.153 g/mol  logS: -1.7446  SlogP: -0.9611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0717267  Sterimol/B1: 2.54473  Sterimol/B2: 2.73253  Sterimol/B3: 4.12182
  Sterimol/B4: 7.68189  Sterimol/L: 15.3125 
 
 Surface and Volume Properties
  Accessible surface: 507.495  Positive charged surface: 272.465  Negative charged surface: 235.031  Volume: 258
  Hydrophobic surface: 200.774  Hydrophilic surface: 306.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.