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


CHEMBLOCK-ZINC04344055

 MMsINC code: MMs00548408
Type: Neutral
Formula: C10H10N4O2
SMILES:   o1nc(nc1CCC(=O)N)-c1cccnc1
InChI:   InChI=1/C10H10N4O2/c11-8(15)3-4-9-13-10(14-16-9)7-2-1-5-12-6-7/h1-2,5-6H,3-4H2,(H2,11,15)

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)=38.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -2.1211  SlogP: 0.54947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437668  Sterimol/B1: 2.61859  Sterimol/B2: 3.42987  Sterimol/B3: 3.65658
  Sterimol/B4: 3.92663  Sterimol/L: 15.1643 
 
 Surface and Volume Properties
  Accessible surface: 431.948  Positive charged surface: 290.316  Negative charged surface: 141.632  Volume: 196.75
  Hydrophobic surface: 258.468  Hydrophilic surface: 173.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.