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


PUBCHEM-ZINC06869930

 MMsINC code: MMs03883800
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=C1NNC(=O)c2c1cc(N(CC)CN)cc2
InChI:   InChI=1/C11H14N4O2/c1-2-15(6-12)7-3-4-8-9(5-7)11(17)14-13-10(8)16/h3-5H,2,6,12H2,1H3,(H,13,16)(H,14,17)

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)=51.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.58938  SlogP: -0.1827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621058  Sterimol/B1: 2.16723  Sterimol/B2: 2.86281  Sterimol/B3: 3.98763
  Sterimol/B4: 6.09592  Sterimol/L: 12.3198 
 
 Surface and Volume Properties
  Accessible surface: 423.428  Positive charged surface: 283.58  Negative charged surface: 139.848  Volume: 216
  Hydrophobic surface: 173.235  Hydrophilic surface: 250.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03883801
PUBCHEM-ZINC06869930