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


CHEMBLOCK-ZINC00117097

 MMsINC code: MMs00499992
Type: Neutral
Formula: C17H14ClN5
SMILES:   Clc1ccc(cc1)-c1c(nn(c1N)-c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C17H14ClN5/c1-10-15(11-6-8-12(18)9-7-11)16(19)23(22-10)17-20-13-4-2-3-5-14(13)21-17/h2-9H,19H2,1H3,(H,20,21)

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)=82.2575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.787 g/mol  logS: -6.06643  SlogP: 3.95962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327983  Sterimol/B1: 2.39019  Sterimol/B2: 3.01039  Sterimol/B3: 3.72229
  Sterimol/B4: 7.15746  Sterimol/L: 18.1607 
 
 Surface and Volume Properties
  Accessible surface: 555.773  Positive charged surface: 293.213  Negative charged surface: 262.561  Volume: 296.25
  Hydrophobic surface: 468.44  Hydrophilic surface: 87.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00499993
CHEMBLOCK-ZINC00117097