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


IBS-ZINC04832166

 MMsINC code: MMs01899401
Type: Neutral
Formula: C14H14BrN3O
SMILES:   Brc1ccc(cc1)/C(=N\Oc1nc(nc(c1)C)C)/C
InChI:   InChI=1/C14H14BrN3O/c1-9-8-14(17-11(3)16-9)19-18-10(2)12-4-6-13(15)7-5-12/h4-8H,1-3H3/b18-10-

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)=66.8985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.19 g/mol  logS: -4.26722  SlogP: 3.65894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156008  Sterimol/B1: 2.88048  Sterimol/B2: 2.93866  Sterimol/B3: 5.65168
  Sterimol/B4: 6.35684  Sterimol/L: 14.491 
 
 Surface and Volume Properties
  Accessible surface: 550.628  Positive charged surface: 284.673  Negative charged surface: 265.955  Volume: 272.25
  Hydrophobic surface: 493.02  Hydrophilic surface: 57.608
 
 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.