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


PUBCHEM-ZINC02020237

 MMsINC code: MMs02855663
Type: Neutral
Formula: C7H18N4O
SMILES:   O=C(NCN)CC(N)CCCN
InChI:   InChI=1/C7H18N4O/c8-3-1-2-6(10)4-7(12)11-5-9/h6H,1-5,8-10H2,(H,11,12)/t6-/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)=-12.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.248 g/mol  logS: 1.17185  SlogP: -1.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052616  Sterimol/B1: 2.69158  Sterimol/B2: 3.09428  Sterimol/B3: 3.14735
  Sterimol/B4: 3.49283  Sterimol/L: 14.7844 
 
 Surface and Volume Properties
  Accessible surface: 419.683  Positive charged surface: 352.129  Negative charged surface: 67.5541  Volume: 184
  Hydrophobic surface: 180.81  Hydrophilic surface: 238.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02855664
PUBCHEM-ZINC02020237