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


BACHEM-ZINC04899739

 MMsINC code: MMs00485272
Type: Neutral
Formula: C11H21N5O3
SMILES:   OC(=O)C1N(CCC1)C(=O)C(N)CCCNC(N)=N
InChI:   InChI=1/C11H21N5O3/c12-7(3-1-5-15-11(13)14)9(17)16-6-2-4-8(16)10(18)19/h7-8H,1-6,12H2,(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

Download   format file 
Drug Similarity  |  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)=7.70918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.321 g/mol  logS: -0.62078  SlogP: -1.34743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126167  Sterimol/B1: 2.15712  Sterimol/B2: 2.61297  Sterimol/B3: 6.09361
  Sterimol/B4: 6.45964  Sterimol/L: 15.442 
 
 Surface and Volume Properties
  Accessible surface: 517.578  Positive charged surface: 386.393  Negative charged surface: 131.186  Volume: 256.5
  Hydrophobic surface: 214.022  Hydrophilic surface: 303.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs00485273
BACHEM-ZINC04899739