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


IBS-ZINC00487675

 MMsINC code: MMs01737178
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(C)c1cc2c3ncnc(OCC)c3[nH]c2cc1OC
InChI:   InChI=1/C14H15N3O3/c1-4-20-14-13-12(15-7-16-14)8-5-10(18-2)11(19-3)6-9(8)17-13/h5-7,17H,4H2,1-3H3

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)=56.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -3.18273  SlogP: 2.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012651  Sterimol/B1: 2.37477  Sterimol/B2: 2.37594  Sterimol/B3: 3.91764
  Sterimol/B4: 6.60075  Sterimol/L: 15.623 
 
 Surface and Volume Properties
  Accessible surface: 512.226  Positive charged surface: 404.702  Negative charged surface: 101.569  Volume: 254.625
  Hydrophobic surface: 376.578  Hydrophilic surface: 135.648
 
 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.