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


PUBCHEM-ZINC06578623

 MMsINC code: MMs03806152
Type: Neutral
Formula: C12H18N4O
SMILES:   O=C(NCCCCN=C(N)N)c1ccccc1
InChI:   InChI=1/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)

Download   format file 
Drug Similarity  |  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)=2.42637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.303 g/mol  logS: -2.25509  SlogP: 0.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243472  Sterimol/B1: 2.89489  Sterimol/B2: 3.29188  Sterimol/B3: 3.33531
  Sterimol/B4: 4.82437  Sterimol/L: 17.5912 
 
 Surface and Volume Properties
  Accessible surface: 507.91  Positive charged surface: 351.236  Negative charged surface: 156.674  Volume: 237.875
  Hydrophobic surface: 321.378  Hydrophilic surface: 186.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03806153
PUBCHEM-ZINC06578623