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


IBS-ZINC00313715

 MMsINC code: MMs01734751
Type: Neutral
Formula: C16H16BrN3O
SMILES:   Brc1cc(-n2c(c3c(c2C)c(nnc3C)C)C)c(O)cc1
InChI:   InChI=1/C16H16BrN3O/c1-8-15-10(3)20(11(4)16(15)9(2)19-18-8)13-7-12(17)5-6-14(13)21/h5-7,21H,1-4H3

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)=119.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.228 g/mol  logS: -4.14053  SlogP: 4.12228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146082  Sterimol/B1: 1.969  Sterimol/B2: 4.2145  Sterimol/B3: 4.95328
  Sterimol/B4: 7.73338  Sterimol/L: 13.0412 
 
 Surface and Volume Properties
  Accessible surface: 523.966  Positive charged surface: 255.747  Negative charged surface: 257.983  Volume: 293.125
  Hydrophobic surface: 445.274  Hydrophilic surface: 78.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.