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


NCID-ZINC01750840

 MMsINC code: MMs02362070
Type: Neutral
Formula: C11H10BrN5O
SMILES:   Brc1cc(ccc1)C(=O)Nc1c(ncnc1N)N
InChI:   InChI=1/C11H10BrN5O/c12-7-3-1-2-6(4-7)11(18)17-8-9(13)15-5-16-10(8)14/h1-5H,(H,17,18)(H4,13,14,15,16)

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)=63.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.139 g/mol  logS: -3.4124  SlogP: 1.6558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123371  Sterimol/B1: 2.67005  Sterimol/B2: 4.12818  Sterimol/B3: 4.85835
  Sterimol/B4: 6.13651  Sterimol/L: 14.1755 
 
 Surface and Volume Properties
  Accessible surface: 477.511  Positive charged surface: 250.33  Negative charged surface: 227.181  Volume: 239
  Hydrophobic surface: 254.218  Hydrophilic surface: 223.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.