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


ENAMINE-ZINC04738416

 MMsINC code: MMs01551394
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1c2CCCc2c2c1nc(nc2N\N=C\c1ccccc1O)C
InChI:   InChI=1/C17H16N4OS/c1-10-19-16(21-18-9-11-5-2-3-7-13(11)22)15-12-6-4-8-14(12)23-17(15)20-10/h2-3,5,7,9,22H,4,6,8H2,1H3,(H,19,20,21)/b18-9+

Download   format file 
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)=100.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.68989  SlogP: 3.63996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013531  Sterimol/B1: 2.19564  Sterimol/B2: 2.58321  Sterimol/B3: 2.92041
  Sterimol/B4: 9.54978  Sterimol/L: 16.3935 
 
 Surface and Volume Properties
  Accessible surface: 566.766  Positive charged surface: 361.137  Negative charged surface: 200.593  Volume: 301.25
  Hydrophobic surface: 464.26  Hydrophilic surface: 102.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.