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


CHEMBRIDGE-ZINC02855498

 MMsINC code: MMs00727514
Type: Neutral
Formula: C10H13N3O3
SMILES:   O(C(=O)C(=O)N(CCC#N)CCC#N)CC
InChI:   InChI=1/C10H13N3O3/c1-2-16-10(15)9(14)13(7-3-5-11)8-4-6-12/h2-4,7-8H2,1H3

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)=51.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -0.91108  SlogP: 0.205468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694801  Sterimol/B1: 2.84267  Sterimol/B2: 2.9911  Sterimol/B3: 3.55562
  Sterimol/B4: 7.61222  Sterimol/L: 14.4399 
 
 Surface and Volume Properties
  Accessible surface: 460.061  Positive charged surface: 300.281  Negative charged surface: 159.78  Volume: 214
  Hydrophobic surface: 221.262  Hydrophilic surface: 238.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.