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


PUBCHEM-ZINC05981860

 MMsINC code: MMs03476433
Type: Neutral
Formula: C16H19N5
SMILES:   [nH]1c2c(ncnc2N2CCN(CC2)C)c2c1cccc2C
InChI:   InChI=1/C16H19N5/c1-11-4-3-5-12-13(11)14-15(19-12)16(18-10-17-14)21-8-6-20(2)7-9-21/h3-5,10,19H,6-9H2,1-2H3

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)=102.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.363 g/mol  logS: -3.15244  SlogP: 2.17132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027102  Sterimol/B1: 2.87735  Sterimol/B2: 3.32194  Sterimol/B3: 4.20798
  Sterimol/B4: 6.2037  Sterimol/L: 15.5767 
 
 Surface and Volume Properties
  Accessible surface: 511.704  Positive charged surface: 396.839  Negative charged surface: 109.578  Volume: 279.125
  Hydrophobic surface: 430.453  Hydrophilic surface: 81.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03476434
PUBCHEM-ZINC05981860