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


PUBCHEM-ZINC03618175

 MMsINC code: MMs03023584
Type: Neutral
Formula: C11H11N3O4
SMILES:   O1C(CO)C(=CC1N1C=C(C)C(=O)NC1=O)C#N
InChI:   InChI=1/C11H11N3O4/c1-6-4-14(11(17)13-10(6)16)9-2-7(3-12)8(5-15)18-9/h2,4,8-9,15H,5H2,1H3,(H,13,16,17)/t8-,9-/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)=24.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.226 g/mol  logS: -1.18646  SlogP: -0.390816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198037  Sterimol/B1: 2.91206  Sterimol/B2: 3.44295  Sterimol/B3: 4.75062
  Sterimol/B4: 5.54251  Sterimol/L: 11.2832 
 
 Surface and Volume Properties
  Accessible surface: 425.269  Positive charged surface: 249.294  Negative charged surface: 175.974  Volume: 213.375
  Hydrophobic surface: 180.886  Hydrophilic surface: 244.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.