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


PUBCHEM-ZINC06000115

 MMsINC code: MMs03483813
Type: Neutral
Formula: C16H19N5O
SMILES:   O1CCN(CC1)CCNc1ncnc2c1[nH]c1c2cccc1
InChI:   InChI=1/C16H19N5O/c1-2-4-13-12(3-1)14-15(20-13)16(19-11-18-14)17-5-6-21-7-9-22-10-8-21/h1-4,11,20H,5-10H2,(H,17,18,19)

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)=59.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -2.69021  SlogP: 1.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021872  Sterimol/B1: 3.09097  Sterimol/B2: 3.178  Sterimol/B3: 4.2341
  Sterimol/B4: 5.57688  Sterimol/L: 17.8261 
 
 Surface and Volume Properties
  Accessible surface: 559.481  Positive charged surface: 420.44  Negative charged surface: 133.198  Volume: 287.75
  Hydrophobic surface: 440.486  Hydrophilic surface: 118.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03483814
PUBCHEM-ZINC06000115