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


PUBCHEM-ZINC05503896

 MMsINC code: MMs03290508
Type: Neutral
Formula: C11H18N4O3
SMILES:   O=C1N=C(NC(=C1)C)NCCCCC(N)C(O)=O
InChI:   InChI=1/C11H18N4O3/c1-7-6-9(16)15-11(14-7)13-5-3-2-4-8(12)10(17)18/h6,8H,2-5,12H2,1H3,(H,17,18)(H2,13,14,15,16)/t8-/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)=5.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.29 g/mol  logS: -1.10649  SlogP: -0.4522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275456  Sterimol/B1: 2.27312  Sterimol/B2: 2.90754  Sterimol/B3: 3.22665
  Sterimol/B4: 5.93761  Sterimol/L: 17.0911 
 
 Surface and Volume Properties
  Accessible surface: 507.419  Positive charged surface: 344.928  Negative charged surface: 162.491  Volume: 240.25
  Hydrophobic surface: 250.563  Hydrophilic surface: 256.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.