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


NCID-ZINC05479407

 MMsINC code: MMs02465180
Type: Neutral
Formula: C13H17N3O3
SMILES:   OC1CCCC(O)C1n1c2NC=NC(=O)c2cc1C
InChI:   InChI=1/C13H17N3O3/c1-7-5-8-12(14-6-15-13(8)19)16(7)11-9(17)3-2-4-10(11)18/h5-6,9-11,17-18H,2-4H2,1H3,(H,14,15,19)/t9-,10+,11-

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)=256.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -1.39868  SlogP: 0.93282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392496  Sterimol/B1: 2.24549  Sterimol/B2: 4.5485  Sterimol/B3: 4.55966
  Sterimol/B4: 7.36321  Sterimol/L: 10.2913 
 
 Surface and Volume Properties
  Accessible surface: 432.529  Positive charged surface: 289.825  Negative charged surface: 142.704  Volume: 234
  Hydrophobic surface: 252.891  Hydrophilic surface: 179.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02465181
NCID-ZINC05479407