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


CHEMBRIDGE-ZINC02319354

 MMsINC code: MMs00707113
Type: Neutral
Formula: C18H15BrN4O
SMILES:   Brc1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccccc1OC
InChI:   InChI=1/C18H15BrN4O/c1-24-17-5-3-2-4-14(17)16-10-15(12-6-8-13(19)9-7-12)22-18-20-11-21-23(16)18/h2-11,16H,1H3,(H,20,21,22)/t16-/m1/s1

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)=92.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.249 g/mol  logS: -5.67237  SlogP: 4.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15555  Sterimol/B1: 2.56138  Sterimol/B2: 3.14526  Sterimol/B3: 6.74246
  Sterimol/B4: 8.14229  Sterimol/L: 15.8858 
 
 Surface and Volume Properties
  Accessible surface: 581.608  Positive charged surface: 321.175  Negative charged surface: 260.433  Volume: 321.625
  Hydrophobic surface: 475.426  Hydrophilic surface: 106.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.