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


CHEMDIV-ZINC06920128

 MMsINC code: MMs01063177
Type: Neutral
Formula: C16H14BrN5
SMILES:   Brc1ccc(cc1)C1n2ncnc2NC(C1)c1cccnc1
InChI:   InChI=1/C16H14BrN5/c17-13-5-3-11(4-6-13)15-8-14(12-2-1-7-18-9-12)21-16-19-10-20-22(15)16/h1-7,9-10,14-15H,8H2,(H,19,20,21)/t14-,15-/m1/s1

Download   format file 
Drug Similarity  |  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)=90.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.227 g/mol  logS: -3.99425  SlogP: 3.7729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197189  Sterimol/B1: 2.54394  Sterimol/B2: 3.71847  Sterimol/B3: 4.00492
  Sterimol/B4: 7.11985  Sterimol/L: 14.9205 
 
 Surface and Volume Properties
  Accessible surface: 525.769  Positive charged surface: 293.665  Negative charged surface: 232.104  Volume: 292.5
  Hydrophobic surface: 412.151  Hydrophilic surface: 113.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.