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


IBS-ZINC02298866

 MMsINC code: MMs01826983
Type: Neutral
Formula: C17H16BrN3O
SMILES:   Brc1cc(\C=N\c2nc3c(n2C(C)C)cccc3)c(O)cc1
InChI:   InChI=1/C17H16BrN3O/c1-11(2)21-15-6-4-3-5-14(15)20-17(21)19-10-12-9-13(18)7-8-16(12)22/h3-11,22H,1-2H3/b19-10+

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)=56.8073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.239 g/mol  logS: -5.60793  SlogP: 4.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040301  Sterimol/B1: 2.37882  Sterimol/B2: 2.56718  Sterimol/B3: 4.86865
  Sterimol/B4: 7.56517  Sterimol/L: 16.3977 
 
 Surface and Volume Properties
  Accessible surface: 557.05  Positive charged surface: 290.909  Negative charged surface: 266.14  Volume: 308.75
  Hydrophobic surface: 460.336  Hydrophilic surface: 96.714
 
 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.