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


NCID-ZINC01562374

 MMsINC code: MMs02224352
Type: Neutral
Formula: C12H19N5
SMILES:   n1cnc2n(ncc2c1NCCCCCC)C
InChI:   InChI=1/C12H19N5/c1-3-4-5-6-7-13-11-10-8-16-17(2)12(10)15-9-14-11/h8-9H,3-7H2,1-2H3,(H,13,14,15)

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)=23.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -3.41133  SlogP: 2.7147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153729  Sterimol/B1: 2.37608  Sterimol/B2: 2.51211  Sterimol/B3: 3.57104
  Sterimol/B4: 5.33908  Sterimol/L: 17.8922 
 
 Surface and Volume Properties
  Accessible surface: 508.136  Positive charged surface: 424.868  Negative charged surface: 77.2921  Volume: 243.75
  Hydrophobic surface: 390.549  Hydrophilic surface: 117.587
 
 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: no related molecules available.