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


TYGER-ZINC02580859

 MMsINC code: MMs03950386
Type: Neutral
Formula: C9H11N3O2
SMILES:   O(C(=O)c1ccc(cc1)/C(=N/N)/N)C
InChI:   InChI=1/C9H11N3O2/c1-14-9(13)7-4-2-6(3-5-7)8(10)12-11/h2-5H,11H2,1H3,(H2,10,12)

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)=79.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -2.19942  SlogP: 0.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333292  Sterimol/B1: 2.59747  Sterimol/B2: 2.80602  Sterimol/B3: 3.50204
  Sterimol/B4: 3.99054  Sterimol/L: 12.7337 
 
 Surface and Volume Properties
  Accessible surface: 399.82  Positive charged surface: 275.696  Negative charged surface: 124.123  Volume: 180.5
  Hydrophobic surface: 215.447  Hydrophilic surface: 184.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.