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


OAKWOOD-ZINC04294371

 MMsINC code: MMs02551963
Type: Ionized
Formula: C10H6Br2N3O2-
SMILES:   Brc1cc(Br)cc2c1ncnc2NCC(=O)[O-]
InChI:   InChI=1/C10H7Br2N3O2/c11-5-1-6-9(7(12)2-5)14-4-15-10(6)13-3-8(16)17/h1-2,4H,3H2,(H,16,17)(H,13,14,15)/p-1

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)=49.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.985 g/mol  logS: -4.67921  SlogP: 1.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00923283  Sterimol/B1: 2.38079  Sterimol/B2: 2.38231  Sterimol/B3: 4.46646
  Sterimol/B4: 6.59724  Sterimol/L: 13.7987 
 
 Surface and Volume Properties
  Accessible surface: 463.551  Positive charged surface: 169.819  Negative charged surface: 288.196  Volume: 235.625
  Hydrophobic surface: 303.622  Hydrophilic surface: 159.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02551962
OAKWOOD-ZINC04294371