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


CHEMDIV-ZINC06822798

 MMsINC code: MMs01044393
Type: Neutral
Formula: C11H11N3O2
SMILES:   O(C(=O)c1ncn(n1)-c1ccccc1)CC
InChI:   InChI=1/C11H11N3O2/c1-2-16-11(15)10-12-8-14(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3

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)=67.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -2.24201  SlogP: 1.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0071723  Sterimol/B1: 2.37452  Sterimol/B2: 2.37596  Sterimol/B3: 3.56282
  Sterimol/B4: 4.4002  Sterimol/L: 16.0405 
 
 Surface and Volume Properties
  Accessible surface: 449.009  Positive charged surface: 269.395  Negative charged surface: 179.614  Volume: 207
  Hydrophobic surface: 337.875  Hydrophilic surface: 111.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.