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


ACROSORGANICS-ZINC01532749

 MMsINC code: MMs00009079
Type: Neutral
Formula: C6H14N4O2
SMILES:   OC(=O)C(N)CCCNC(N)=N
InChI:   InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/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)=-19.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.204 g/mol  logS: -0.00182  SlogP: -1.33843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063919  Sterimol/B1: 2.54175  Sterimol/B2: 3.12186  Sterimol/B3: 3.18698
  Sterimol/B4: 3.71577  Sterimol/L: 12.8035 
 
 Surface and Volume Properties
  Accessible surface: 383.688  Positive charged surface: 271.75  Negative charged surface: 111.938  Volume: 162.625
  Hydrophobic surface: 95.2206  Hydrophilic surface: 288.4674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00009080
ACROSORGANICS-ZINC01532749