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


ASINEX-ZINC04853979

 MMsINC code: MMs00383221
Type: Neutral
Formula: C17H15BrN2O
SMILES:   Brc1cc2C3N(N=C(C3)c3ccccc3)C(Oc2cc1)C
InChI:   InChI=1/C17H15BrN2O/c1-11-20-16(14-9-13(18)7-8-17(14)21-11)10-15(19-20)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3/t11-,16+/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)=82.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.224 g/mol  logS: -4.85364  SlogP: 4.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777134  Sterimol/B1: 2.13769  Sterimol/B2: 2.48156  Sterimol/B3: 4.3802
  Sterimol/B4: 9.26979  Sterimol/L: 14.6545 
 
 Surface and Volume Properties
  Accessible surface: 539.033  Positive charged surface: 277.289  Negative charged surface: 261.744  Volume: 293.375
  Hydrophobic surface: 487.269  Hydrophilic surface: 51.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.