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


NCID-ZINC04824962

 MMsINC code: MMs02410440
Type: Neutral
Formula: C20H17IN4O2
SMILES:   IC12C3N(c4c1cccc4)C(=N)C(O)C1C3N(c3c1cccc3)C(=N)C2O
InChI:   InChI=1/C20H17IN4O2/c21-20-10-6-2-4-8-12(10)25-16(20)14-13(15(26)18(25)22)9-5-1-3-7-11(9)24(14)19(23)17(20)27/h1-8,13-17,22-23,26-27H/b22-18+,23-19-/t13-,14-,15-,16-,17+,20+/m0/s1

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)=171.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.286 g/mol  logS: -5.65464  SlogP: 2.49294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109374  Sterimol/B1: 3.25118  Sterimol/B2: 3.76149  Sterimol/B3: 4.70746
  Sterimol/B4: 7.7634  Sterimol/L: 14.4407 
 
 Surface and Volume Properties
  Accessible surface: 551.802  Positive charged surface: 285.88  Negative charged surface: 265.922  Volume: 342
  Hydrophobic surface: 400.598  Hydrophilic surface: 151.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.