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


AURORAFEINCHEMIE-ZINC02551023

 MMsINC code: MMs00454009
Type: Neutral
Formula: C20H17ClN4O
SMILES:   Clc1cc(Nn2nc-3c(c2C)C(=O)N2CCCc4c2c-3ccc4)ccc1
InChI:   InChI=1/C20H17ClN4O/c1-12-17-18(23-25(12)22-15-8-3-7-14(21)11-15)16-9-2-5-13-6-4-10-24(19(13)16)20(17)26/h2-3,5,7-9,11,22H,4,6,10H2,1H3

Download   format file 
Drug Similarity  |  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)=65.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.836 g/mol  logS: -5.28308  SlogP: 4.29349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241553  Sterimol/B1: 2.00258  Sterimol/B2: 2.81674  Sterimol/B3: 3.39274
  Sterimol/B4: 9.29096  Sterimol/L: 16.3001 
 
 Surface and Volume Properties
  Accessible surface: 581.197  Positive charged surface: 326.251  Negative charged surface: 254.946  Volume: 331.625
  Hydrophobic surface: 515.996  Hydrophilic surface: 65.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.