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


PUBCHEM-ZINC05694913

 MMsINC code: MMs03351161
Type: Ionized
Formula: C13H17N3O2
SMILES:   O=C([O-])C[n+]1c2c(n(CCCC)c1N)cccc2
InChI:   InChI=1/C13H17N3O2/c1-2-3-8-15-10-6-4-5-7-11(10)16(13(15)14)9-12(17)18/h4-7,14H,2-3,8-9H2,1H3,(H,17,18)

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)=-34.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.19132  SlogP: 0.5938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730611  Sterimol/B1: 2.21348  Sterimol/B2: 4.04517  Sterimol/B3: 5.19247
  Sterimol/B4: 6.15398  Sterimol/L: 13.5216 
 
 Surface and Volume Properties
  Accessible surface: 471.787  Positive charged surface: 308.854  Negative charged surface: 162.933  Volume: 242.25
  Hydrophobic surface: 306.211  Hydrophilic surface: 165.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 3
  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:  
   
Parent related molecule:


MMs03351160
PUBCHEM-ZINC05694913