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


IBS-ZINC02420832

 MMsINC code: MMs01858396
Type: Neutral
Formula: C19H21N6S+
SMILES:   S=C(Nc1cc(ccc1)C)NC(=[NH2+])Nc1nc(c2cc(ccc2n1)C)C
InChI:   InChI=1/C19H20N6S/c1-11-5-4-6-14(9-11)22-19(26)25-17(20)24-18-21-13(3)15-10-12(2)7-8-16(15)23-18/h4-10H,1-3H3,(H4,20,21,22,23,24,25,26)/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)=-60.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.485 g/mol  logS: -7.50442  SlogP: 2.06866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215815  Sterimol/B1: 2.51125  Sterimol/B2: 3.29618  Sterimol/B3: 3.81189
  Sterimol/B4: 9.93112  Sterimol/L: 16.0698 
 
 Surface and Volume Properties
  Accessible surface: 636.212  Positive charged surface: 377.807  Negative charged surface: 252.839  Volume: 353.75
  Hydrophobic surface: 456.721  Hydrophilic surface: 179.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01858397
IBS-ZINC02420832