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


CHEMBRIDGE-ZINC00441504

 MMsINC code: MMs00616195
Type: Neutral
Formula: C10H12N4O2
SMILES:   Oc1cc2nc([nH]c2cc1)CCC(=O)NN
InChI:   InChI=1/C10H12N4O2/c11-14-10(16)4-3-9-12-7-2-1-6(15)5-8(7)13-9/h1-2,5,15H,3-4,11H2,(H,12,13)(H,14,16)

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)=45.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -1.44989  SlogP: 0.19097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301712  Sterimol/B1: 2.22794  Sterimol/B2: 3.41799  Sterimol/B3: 3.70174
  Sterimol/B4: 4.2981  Sterimol/L: 15.0965 
 
 Surface and Volume Properties
  Accessible surface: 441.767  Positive charged surface: 297.293  Negative charged surface: 144.474  Volume: 200.125
  Hydrophobic surface: 213.975  Hydrophilic surface: 227.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.