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


IBS-ZINC00531985

 MMsINC code: MMs01748092
Type: Neutral
Formula: C17H19N5O3
SMILES:   o1cccc1CNc1nc(ncc1C(OCC)=O)-n1nc(cc1C)C
InChI:   InChI=1/C17H19N5O3/c1-4-24-16(23)14-10-19-17(22-12(3)8-11(2)21-22)20-15(14)18-9-13-6-5-7-25-13/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)

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)=74.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -4.0063  SlogP: 2.92734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305859  Sterimol/B1: 2.00356  Sterimol/B2: 2.91614  Sterimol/B3: 3.513
  Sterimol/B4: 11.5113  Sterimol/L: 15.4701 
 
 Surface and Volume Properties
  Accessible surface: 642.1  Positive charged surface: 425.602  Negative charged surface: 216.498  Volume: 322.25
  Hydrophobic surface: 516.8  Hydrophilic surface: 125.3
 
 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.