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


PUBCHEM-ZINC05842201

 MMsINC code: MMs03411385
Type: Neutral
Formula: C14H13BrN4O
SMILES:   Brc1cc2c(nc1)N(c1ncccc1N(C)C2=O)CC
InChI:   InChI=1/C14H13BrN4O/c1-3-19-12-10(7-9(15)8-17-12)14(20)18(2)11-5-4-6-16-13(11)19/h4-8H,3H2,1-2H3

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)=99.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.189 g/mol  logS: -2.87849  SlogP: 2.9871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410052  Sterimol/B1: 2.17853  Sterimol/B2: 2.70238  Sterimol/B3: 6.40922
  Sterimol/B4: 6.4178  Sterimol/L: 13.0807 
 
 Surface and Volume Properties
  Accessible surface: 493.282  Positive charged surface: 295.849  Negative charged surface: 197.433  Volume: 272
  Hydrophobic surface: 415.636  Hydrophilic surface: 77.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.