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


SPECS-ZINC04631374

 MMsINC code: MMs03940080
Type: Neutral
Formula: C19H17ClN4O3
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1\C=N/NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H17ClN4O3/c1-26-16-8-5-13(9-17(16)27-2)19(25)24-22-11-14-10-21-23-18(14)12-3-6-15(20)7-4-12/h3-11H,1-2H3,(H,21,23)(H,24,25)/b22-11-

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)=146.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.823 g/mol  logS: -5.20442  SlogP: 3.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354941  Sterimol/B1: 2.00373  Sterimol/B2: 3.32521  Sterimol/B3: 4.05331
  Sterimol/B4: 7.65391  Sterimol/L: 19.4813 
 
 Surface and Volume Properties
  Accessible surface: 637.716  Positive charged surface: 376.676  Negative charged surface: 261.04  Volume: 345.75
  Hydrophobic surface: 463.5  Hydrophilic surface: 174.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.