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


OTAVA-ZINC01775476

 MMsINC code: MMs02562018
Type: Neutral
Formula: C17H14ClN4+
SMILES:   Clc1cc(C)c(N\C=C(\C#N)/c2[nH+]c3c([nH]2)cccc3)cc1
InChI:   InChI=1/C17H13ClN4/c1-11-8-13(18)6-7-14(11)20-10-12(9-19)17-21-15-4-2-3-5-16(15)22-17/h2-8,10,20H,1H3,(H,21,22)/p+1/b12-10-

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)=52.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.78 g/mol  logS: -4.73066  SlogP: 3.9204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564395  Sterimol/B1: 2.36829  Sterimol/B2: 2.3704  Sterimol/B3: 4.48361
  Sterimol/B4: 8.68667  Sterimol/L: 16.996 
 
 Surface and Volume Properties
  Accessible surface: 563.227  Positive charged surface: 282.536  Negative charged surface: 280.691  Volume: 294.125
  Hydrophobic surface: 433.325  Hydrophilic surface: 129.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02562019
OTAVA-ZINC01775476