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


BACHEM-ZINC02041822

 MMsINC code: MMs00482684
Type: Neutral
Formula: C7H15N3O3
SMILES:   OC(=O)C(N)CCCCNC(=O)N
InChI:   InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/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)=-9.38787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.215 g/mol  logS: -0.00283  SlogP: -0.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469145  Sterimol/B1: 2.57256  Sterimol/B2: 3.06181  Sterimol/B3: 3.26885
  Sterimol/B4: 3.66616  Sterimol/L: 14.388 
 
 Surface and Volume Properties
  Accessible surface: 409.615  Positive charged surface: 295.37  Negative charged surface: 114.246  Volume: 178.25
  Hydrophobic surface: 133.985  Hydrophilic surface: 275.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: no related molecules available.