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


CHEMDIV-ZINC06733125

 MMsINC code: MMs01004648
Type: Neutral
Formula: C16H19N5O2
SMILES:   O=C1N(CCCC)C(=O)Nc2nc3cc(N(C)C)ccc3nc12
InChI:   InChI=1/C16H19N5O2/c1-4-5-8-21-15(22)13-14(19-16(21)23)18-12-9-10(20(2)3)6-7-11(12)17-13/h6-7,9H,4-5,8H2,1-3H3,(H,18,19,23)

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)=66.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.361 g/mol  logS: -2.5669  SlogP: 2.4836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297454  Sterimol/B1: 2.14203  Sterimol/B2: 3.77387  Sterimol/B3: 4.57173
  Sterimol/B4: 5.02116  Sterimol/L: 18.6282 
 
 Surface and Volume Properties
  Accessible surface: 563.453  Positive charged surface: 410.622  Negative charged surface: 152.831  Volume: 296
  Hydrophobic surface: 381.612  Hydrophilic surface: 181.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.