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


PUBCHEM-ZINC06292535

 MMsINC code: MMs03659972
Type: Neutral
Formula: C6H15N5O2
SMILES:   O=C(NO)C(N)CCCN=C(N)N
InChI:   InChI=1/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,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)=25.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.219 g/mol  logS: -0.08793  SlogP: -2.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595701  Sterimol/B1: 2.91989  Sterimol/B2: 3.41657  Sterimol/B3: 3.48188
  Sterimol/B4: 4.62081  Sterimol/L: 13.5692 
 
 Surface and Volume Properties
  Accessible surface: 413.324  Positive charged surface: 299.854  Negative charged surface: 113.471  Volume: 177
  Hydrophobic surface: 96.0462  Hydrophilic surface: 317.2778
 
 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


MMs03659973
PUBCHEM-ZINC06292535