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


NCID-ZINC01659576

 MMsINC code: MMs02297168
Type: Neutral
Formula: C13H16BrN3O
SMILES:   Brc1ccc(NC(=O)NNC=2CCCCC=2)cc1
InChI:   InChI=1/C13H16BrN3O/c14-10-6-8-11(9-7-10)15-13(18)17-16-12-4-2-1-3-5-12/h4,6-9,16H,1-3,5H2,(H2,15,17,18)

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)=56.5004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.195 g/mol  logS: -3.41691  SlogP: 3.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240546  Sterimol/B1: 2.6569  Sterimol/B2: 2.82176  Sterimol/B3: 3.35008
  Sterimol/B4: 4.60143  Sterimol/L: 17.6513 
 
 Surface and Volume Properties
  Accessible surface: 514.958  Positive charged surface: 276.062  Negative charged surface: 238.895  Volume: 261.375
  Hydrophobic surface: 425.657  Hydrophilic surface: 89.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.