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


BACHEM-ZINC02526291

 MMsINC code: MMs00483461
Type: Neutral
Formula: C7H16N4O2
SMILES:   O(C(=O)C(N)CCCNC(N)=N)C
InChI:   InChI=1/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/t5-/m1/s1

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)=-12.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -0.41415  SlogP: -1.25003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465745  Sterimol/B1: 2.2376  Sterimol/B2: 2.48165  Sterimol/B3: 3.15593
  Sterimol/B4: 5.45457  Sterimol/L: 14.7513 
 
 Surface and Volume Properties
  Accessible surface: 426.786  Positive charged surface: 339.325  Negative charged surface: 87.4608  Volume: 185.375
  Hydrophobic surface: 191.372  Hydrophilic surface: 235.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00483462
BACHEM-ZINC02526291