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


PUBCHEM-ZINC06519831

 MMsINC code: MMs03778459
Type: Ionized
Formula: C7H18N4O+2
SMILES:   O=CC([NH2+]C)CCCNC(=[NH2+])N
InChI:   InChI=1/C7H16N4O/c1-10-6(5-12)3-2-4-11-7(8)9/h5-6,10H,2-4H2,1H3,(H4,8,9,11)/p+2/t6-/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)=-43.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.248 g/mol  logS: -0.06533  SlogP: -3.8093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0875055  Sterimol/B1: 2.40432  Sterimol/B2: 2.4277  Sterimol/B3: 3.53064
  Sterimol/B4: 5.65121  Sterimol/L: 12.7753 
 
 Surface and Volume Properties
  Accessible surface: 419.64  Positive charged surface: 364.496  Negative charged surface: 55.1443  Volume: 187.25
  Hydrophobic surface: 171.747  Hydrophilic surface: 247.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:  
   
Parent related molecule:


MMs03778458
PUBCHEM-ZINC06519831