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


CHEMDIV-ZINC06798609

 MMsINC code: MMs01026955
Type: Neutral
Formula: C18H14ClN5O3
SMILES:   Clc1cc(ccc1)CNC(=O)CN1N=Cn2nc(cc2C1=O)-c1occc1
InChI:   InChI=1/C18H14ClN5O3/c19-13-4-1-3-12(7-13)9-20-17(25)10-23-18(26)15-8-14(16-5-2-6-27-16)22-24(15)11-21-23/h1-8,11H,9-10H2,(H,20,25)

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)=79.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.795 g/mol  logS: -5.1845  SlogP: 2.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223328  Sterimol/B1: 2.45262  Sterimol/B2: 3.35512  Sterimol/B3: 3.40101
  Sterimol/B4: 6.5784  Sterimol/L: 21.5339 
 
 Surface and Volume Properties
  Accessible surface: 640.188  Positive charged surface: 324.82  Negative charged surface: 315.368  Volume: 332.25
  Hydrophobic surface: 473.376  Hydrophilic surface: 166.812
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.