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


CHEMBLOCK-ZINC04623586

 MMsINC code: MMs00563858
Type: Neutral
Formula: C20H18N5+
SMILES:   [nH+]1c2N(CCc2c(N)c2c1n(nc2)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H17N5/c21-18-16-11-12-24(14-7-3-1-4-8-14)19(16)23-20-17(18)13-22-25(20)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,21,23)/p+1

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)=97.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.399 g/mol  logS: -5.30728  SlogP: 3.11597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453246  Sterimol/B1: 2.76114  Sterimol/B2: 2.93376  Sterimol/B3: 4.01205
  Sterimol/B4: 9.12343  Sterimol/L: 13.8061 
 
 Surface and Volume Properties
  Accessible surface: 562.735  Positive charged surface: 356.728  Negative charged surface: 199.962  Volume: 324.5
  Hydrophobic surface: 479.862  Hydrophilic surface: 82.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs00563859
CHEMBLOCK-ZINC04623586