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


CHEMDIV-ZINC00203713

 MMsINC code: MMs00839009
Type: Neutral
Formula: C13H19N5O
SMILES:   O(CC)c1ccc(N2C(N=C(N=C2N)N)(C)C)cc1
InChI:   InChI=1/C13H19N5O/c1-4-19-10-7-5-9(6-8-10)18-12(15)16-11(14)17-13(18,2)3/h5-8H,4H2,1-3H3,(H4,14,15,16,17)

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)=-0.844835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.329 g/mol  logS: -3.18906  SlogP: 1.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136079  Sterimol/B1: 3.18771  Sterimol/B2: 3.55669  Sterimol/B3: 4.27987
  Sterimol/B4: 4.37051  Sterimol/L: 15.1207 
 
 Surface and Volume Properties
  Accessible surface: 502.443  Positive charged surface: 358.39  Negative charged surface: 144.053  Volume: 257.875
  Hydrophobic surface: 281.824  Hydrophilic surface: 220.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.