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


CHEMDIV-ZINC02749775

 MMsINC code: MMs00887508
Type: Neutral
Formula: C12H12N6O2
SMILES:   O=C(NCCNC(=O)c1nccnc1)c1nccnc1
InChI:   InChI=1/C12H12N6O2/c19-11(9-7-13-1-3-15-9)17-5-6-18-12(20)10-8-14-2-4-16-10/h1-4,7-8H,5-6H2,(H,17,19)(H,18,20)

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)=96.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.268 g/mol  logS: 1.25524  SlogP: -0.5736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468812  Sterimol/B1: 2.37428  Sterimol/B2: 2.37613  Sterimol/B3: 3.4551
  Sterimol/B4: 4.32582  Sterimol/L: 18.6392 
 
 Surface and Volume Properties
  Accessible surface: 505.411  Positive charged surface: 405.467  Negative charged surface: 99.9443  Volume: 245.875
  Hydrophobic surface: 345.583  Hydrophilic surface: 159.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.