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


SIAL-ZINC04534004

 MMsINC code: MMs03919021
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC)C(NC(=O)C)CCCCN
InChI:   InChI=1/C9H19N3O2/c1-7(13)12-8(9(14)11-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,14)(H,12,13)/t8-/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)=32.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -0.23971  SlogP: -0.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896145  Sterimol/B1: 1.969  Sterimol/B2: 2.9234  Sterimol/B3: 3.40615
  Sterimol/B4: 8.23256  Sterimol/L: 13.6191 
 
 Surface and Volume Properties
  Accessible surface: 449.847  Positive charged surface: 366.771  Negative charged surface: 83.0758  Volume: 207.625
  Hydrophobic surface: 303.041  Hydrophilic surface: 146.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03919022
SIAL-ZINC04534004