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


ASINEX-ZINC05051277

 MMsINC code: MMs00440558
Type: Neutral
Formula: C13H15N5O3
SMILES:   O(c1ccc(cc1)C(OC)=O)c1nc(nc(n1)N)N(C)C
InChI:   InChI=1/C13H15N5O3/c1-18(2)12-15-11(14)16-13(17-12)21-9-6-4-8(5-7-9)10(19)20-3/h4-7H,1-3H3,(H2,14,15,16,17)

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)=-10.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.295 g/mol  logS: -4.06815  SlogP: 1.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456996  Sterimol/B1: 2.76853  Sterimol/B2: 4.22017  Sterimol/B3: 4.25133
  Sterimol/B4: 4.41387  Sterimol/L: 17.3355 
 
 Surface and Volume Properties
  Accessible surface: 546.107  Positive charged surface: 430.418  Negative charged surface: 115.689  Volume: 264.375
  Hydrophobic surface: 392.424  Hydrophilic surface: 153.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.