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


ACROSORGANICS-ZINC03785357

 MMsINC code: MMs00015076
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C1NCCCCC1N
InChI:   InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/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)=26.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.20862  SlogP: -0.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221286  Sterimol/B1: 2.42187  Sterimol/B2: 2.95491  Sterimol/B3: 3.10837
  Sterimol/B4: 5.29149  Sterimol/L: 8.95563 
 
 Surface and Volume Properties
  Accessible surface: 299.527  Positive charged surface: 232.119  Negative charged surface: 67.4073  Volume: 129.875
  Hydrophobic surface: 174.25  Hydrophilic surface: 125.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00015077
ACROSORGANICS-ZINC03785357