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


PUBCHEM-ZINC02908246

 MMsINC code: MMs02957653
Type: Neutral
Formula: C18H18BrN3O2
SMILES:   Brc1cc(CNC(=O)Cn2nc(c3c2cccc3)C)c(OC)cc1
InChI:   InChI=1/C18H18BrN3O2/c1-12-15-5-3-4-6-16(15)22(21-12)11-18(23)20-10-13-9-14(19)7-8-17(13)24-2/h3-9H,10-11H2,1-2H3,(H,20,23)

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)=65.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.265 g/mol  logS: -4.95624  SlogP: 3.96502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313879  Sterimol/B1: 3.09783  Sterimol/B2: 3.2542  Sterimol/B3: 3.42635
  Sterimol/B4: 7.66959  Sterimol/L: 16.6273 
 
 Surface and Volume Properties
  Accessible surface: 630.475  Positive charged surface: 358.375  Negative charged surface: 266.699  Volume: 331.75
  Hydrophobic surface: 567.686  Hydrophilic surface: 62.789
 
 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.