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


CHEMBRIDGE-ZINC00194216

 MMsINC code: MMs00594671
Type: Neutral
Formula: C10H16N4
SMILES:   n1c(cc(nc1N)N1CCCCC1)C
InChI:   InChI=1/C10H16N4/c1-8-7-9(13-10(11)12-8)14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H2,11,12,13)

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)=19.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.266 g/mol  logS: -1.91657  SlogP: 1.35752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617903  Sterimol/B1: 2.40809  Sterimol/B2: 2.99537  Sterimol/B3: 3.20656
  Sterimol/B4: 6.69182  Sterimol/L: 12.251 
 
 Surface and Volume Properties
  Accessible surface: 415.624  Positive charged surface: 328.076  Negative charged surface: 87.5481  Volume: 197.125
  Hydrophobic surface: 301.844  Hydrophilic surface: 113.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.