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


CHEMDIV-ZINC03896528

 MMsINC code: MMs00917991
Type: Tautomer
Formula: C22H19N5
SMILES:   [nH]1cc(c2c1cccc2)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C22H19N5/c1-14-6-5-7-15(2)20(14)26-22-21(25-19-13-23-10-11-27(19)22)17-12-24-18-9-4-3-8-16(17)18/h3-13,24,26H,1-2H3

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)=120.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.429 g/mol  logS: -4.94157  SlogP: 5.25254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131087  Sterimol/B1: 2.18326  Sterimol/B2: 3.70755  Sterimol/B3: 6.47424
  Sterimol/B4: 6.92542  Sterimol/L: 15.6028 
 
 Surface and Volume Properties
  Accessible surface: 587.001  Positive charged surface: 363.453  Negative charged surface: 215.477  Volume: 347.375
  Hydrophobic surface: 487.556  Hydrophilic surface: 99.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00917990
CHEMDIV-ZINC03896528