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


PUBCHEM-ZINC00983369

 MMsINC code: MMs02749107
Type: Neutral
Formula: C12H12N4O2
SMILES:   OC(=O)CN1c2c(-n3nc(nc13)CC)cccc2
InChI:   InChI=1/C12H12N4O2/c1-2-10-13-12-15(7-11(17)18)8-5-3-4-6-9(8)16(12)14-10/h3-6H,2,7H2,1H3,(H,17,18)

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)=90.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.59866  SlogP: 1.36577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679464  Sterimol/B1: 2.24164  Sterimol/B2: 3.98928  Sterimol/B3: 5.02661
  Sterimol/B4: 6.24232  Sterimol/L: 13.3694 
 
 Surface and Volume Properties
  Accessible surface: 467.757  Positive charged surface: 286.222  Negative charged surface: 181.535  Volume: 224.625
  Hydrophobic surface: 296.965  Hydrophilic surface: 170.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02749108
PUBCHEM-ZINC00983369