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


KEYORGANICS-ZINC02384365

 MMsINC code: MMs02110092
Type: Neutral
Formula: C17H17N5S
SMILES:   s1ccc(-n2c(ccc2C)C)c1-c1nn2c(N=C(C=C2N)C)c1
InChI:   InChI=1/C17H17N5S/c1-10-8-15(18)22-16(19-10)9-13(20-22)17-14(6-7-23-17)21-11(2)4-5-12(21)3/h4-9H,18H2,1-3H3

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)=105.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.424 g/mol  logS: -3.76232  SlogP: 3.88224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168716  Sterimol/B1: 2.11214  Sterimol/B2: 4.11603  Sterimol/B3: 6.38389
  Sterimol/B4: 7.19122  Sterimol/L: 14.0237 
 
 Surface and Volume Properties
  Accessible surface: 547.737  Positive charged surface: 317.951  Negative charged surface: 229.786  Volume: 310.125
  Hydrophobic surface: 476.829  Hydrophilic surface: 70.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.