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


ACROSORGANICS-ZINC03804508

 MMsINC code: MMs00015102
Type: Neutral
Formula: C8H17N3O2
SMILES:   OC(=O)C(N)CCCCNC(=N)C
InChI:   InChI=1/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/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)=18.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -0.26374  SlogP: 0.15537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472269  Sterimol/B1: 2.593  Sterimol/B2: 2.62313  Sterimol/B3: 3.04285
  Sterimol/B4: 4.22357  Sterimol/L: 14.6512 
 
 Surface and Volume Properties
  Accessible surface: 430.334  Positive charged surface: 302.918  Negative charged surface: 127.415  Volume: 188.625
  Hydrophobic surface: 214.601  Hydrophilic surface: 215.733
 
 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.