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


PUBCHEM-ZINC05311112

 MMsINC code: MMs03237226
Type: Neutral
Formula: C13H18N4O
SMILES:   O=C(N(C(n1nnc2c1cccc2)CCC)C)C
InChI:   InChI=1/C13H18N4O/c1-4-7-13(16(3)10(2)18)17-12-9-6-5-8-11(12)14-15-17/h5-6,8-9,13H,4,7H2,1-3H3/t13-/m0/s1

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)=45.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -2.04954  SlogP: 2.3038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189952  Sterimol/B1: 2.29539  Sterimol/B2: 3.66283  Sterimol/B3: 4.20999
  Sterimol/B4: 8.26897  Sterimol/L: 12.6573 
 
 Surface and Volume Properties
  Accessible surface: 475.454  Positive charged surface: 291.298  Negative charged surface: 184.156  Volume: 247.75
  Hydrophobic surface: 376.593  Hydrophilic surface: 98.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.