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


PUBCHEM-ZINC05593175

 MMsINC code: MMs03317131
Type: Neutral
Formula: C9H13N3O
SMILES:   O=C(N(CC#N)CC#N)C(CC)C
InChI:   InChI=1/C9H13N3O/c1-3-8(2)9(13)12(6-4-10)7-5-11/h8H,3,6-7H2,1-2H3/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)=30.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -1.33798  SlogP: 0.908268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154634  Sterimol/B1: 2.59951  Sterimol/B2: 3.69675  Sterimol/B3: 4.1737
  Sterimol/B4: 5.71445  Sterimol/L: 10.9524 
 
 Surface and Volume Properties
  Accessible surface: 391.254  Positive charged surface: 230.135  Negative charged surface: 161.119  Volume: 186.75
  Hydrophobic surface: 171.948  Hydrophilic surface: 219.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.