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


ASINEX-ZINC00102507

 MMsINC code: MMs00075289
Type: Tautomer
Formula: C14H17N5
SMILES:   n1c(cc(nc1NC(NCc1ccccc1)=N)C)C
InChI:   InChI=1/C14H17N5/c1-10-8-11(2)18-14(17-10)19-13(15)16-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,16,17,18,19)

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)=-10.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -3.52823  SlogP: 2.49631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787781  Sterimol/B1: 2.35691  Sterimol/B2: 3.6054  Sterimol/B3: 3.70767
  Sterimol/B4: 8.21331  Sterimol/L: 13.7062 
 
 Surface and Volume Properties
  Accessible surface: 496.308  Positive charged surface: 333.715  Negative charged surface: 162.593  Volume: 258.875
  Hydrophobic surface: 379.055  Hydrophilic surface: 117.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs00075288
ASINEX-ZINC00102507