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


NANOSIN-ZINC01920750

 MMsINC code: MMs02199982
Type: Neutral
Formula: C19H14Br2N6
SMILES:   Brc1cc2c(n(c3nc(nnc23)N\N=C/C(/Br)=C/c2ccccc2)C)cc1
InChI:   InChI=1/C19H14Br2N6/c1-27-16-8-7-13(20)10-15(16)17-18(27)23-19(26-24-17)25-22-11-14(21)9-12-5-3-2-4-6-12/h2-11H,1H3,(H,23,25,26)/b14-9+,22-11-

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)=127.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.171 g/mol  logS: -8.02351  SlogP: 5.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160394  Sterimol/B1: 1.969  Sterimol/B2: 3.24062  Sterimol/B3: 3.84637
  Sterimol/B4: 8.1301  Sterimol/L: 20.2112 
 
 Surface and Volume Properties
  Accessible surface: 666.514  Positive charged surface: 306.836  Negative charged surface: 354.672  Volume: 369.75
  Hydrophobic surface: 568.004  Hydrophilic surface: 98.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.