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


PUBCHEM-ZINC02034641

 MMsINC code: MMs02860682
Type: Neutral
Formula: C12H23N5
SMILES:   n1c(nc(nc1NC(CC)C)NC(CC)C)C
InChI:   InChI=1/C12H23N5/c1-6-8(3)13-11-15-10(5)16-12(17-11)14-9(4)7-2/h8-9H,6-7H2,1-5H3,(H2,13,14,15,16,17)/t8-,9+

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)=-47.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -2.95127  SlogP: 2.60082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10022  Sterimol/B1: 2.24317  Sterimol/B2: 2.72571  Sterimol/B3: 4.68462
  Sterimol/B4: 7.32973  Sterimol/L: 14.3093 
 
 Surface and Volume Properties
  Accessible surface: 527.713  Positive charged surface: 392.896  Negative charged surface: 134.817  Volume: 255.75
  Hydrophobic surface: 374.91  Hydrophilic surface: 152.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.