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


NANOSIN-ZINC01514282

 MMsINC code: MMs02198143
Type: Neutral
Formula: C23H15ClN4O3
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1
InChI:   InChI=1/C23H15ClN4O3/c1-13-19(20(28-31-13)16-8-2-3-9-17(16)24)22(29)26-15-7-4-6-14(12-15)23-27-21-18(30-23)10-5-11-25-21/h2-12H,1H3,(H,26,29)

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)=116.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.851 g/mol  logS: -9.21123  SlogP: 5.75892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106076  Sterimol/B1: 2.48206  Sterimol/B2: 3.51835  Sterimol/B3: 5.26373
  Sterimol/B4: 9.16245  Sterimol/L: 18.7417 
 
 Surface and Volume Properties
  Accessible surface: 688.367  Positive charged surface: 352.938  Negative charged surface: 335.429  Volume: 379.5
  Hydrophobic surface: 576.392  Hydrophilic surface: 111.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.