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


PUBCHEM-ZINC01020561

 MMsINC code: MMs02758848
Type: Neutral
Formula: C17H14BrN5O
SMILES:   Brc1cc(ccc1OC)C=1N(c2n(NC=1)cnn2)c1ccccc1
InChI:   InChI=1/C17H14BrN5O/c1-24-16-8-7-12(9-14(16)18)15-10-20-22-11-19-21-17(22)23(15)13-5-3-2-4-6-13/h2-11,20H,1H3

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)=119.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.237 g/mol  logS: -5.32332  SlogP: 3.743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112578  Sterimol/B1: 3.91616  Sterimol/B2: 4.17592  Sterimol/B3: 4.8546
  Sterimol/B4: 7.11841  Sterimol/L: 15.0631 
 
 Surface and Volume Properties
  Accessible surface: 556.777  Positive charged surface: 322.771  Negative charged surface: 234.006  Volume: 315.375
  Hydrophobic surface: 470.132  Hydrophilic surface: 86.645
 
 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.