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


PUBCHEM-ZINC05813706

 MMsINC code: MMs03394855
Type: Neutral
Formula: C10H10N6O2
SMILES:   OC(=O)c1ccc(Nc2nc(N)c(nn2)N)cc1
InChI:   InChI=1/C10H10N6O2/c11-7-8(12)15-16-10(14-7)13-6-3-1-5(2-4-6)9(17)18/h1-4H,(H2,12,15)(H,17,18)(H3,11,13,14,16)

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)=73.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.23 g/mol  logS: -2.06374  SlogP: 0.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213823  Sterimol/B1: 2.097  Sterimol/B2: 2.99671  Sterimol/B3: 3.24931
  Sterimol/B4: 5.22477  Sterimol/L: 14.5643 
 
 Surface and Volume Properties
  Accessible surface: 448.609  Positive charged surface: 279.113  Negative charged surface: 169.497  Volume: 210.75
  Hydrophobic surface: 134.616  Hydrophilic surface: 313.993
 
 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


MMs03394856
PUBCHEM-ZINC05813706