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


NCID-ZINC01767176

 MMsINC code: MMs02370076
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(OCC)c1)N
InChI:   InChI=1/C13H15N3O2/c1-3-18-12-8-11(15-13(14)16-12)9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H2,14,15,16)

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)=16.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -3.74477  SlogP: 2.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0093846  Sterimol/B1: 2.06778  Sterimol/B2: 2.37547  Sterimol/B3: 2.37658
  Sterimol/B4: 7.63188  Sterimol/L: 16.4774 
 
 Surface and Volume Properties
  Accessible surface: 490.554  Positive charged surface: 349.119  Negative charged surface: 135.9  Volume: 238.75
  Hydrophobic surface: 342.683  Hydrophilic surface: 147.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.