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


PUBCHEM-ZINC05818159

 MMsINC code: MMs03397356
Type: Neutral
Formula: C15H18N4O
SMILES:   O=C(N\N=C\c1c(cc(cc1C)C)C)c1n[nH]c(c1)C
InChI:   InChI=1/C15H18N4O/c1-9-5-10(2)13(11(3)6-9)8-16-19-15(20)14-7-12(4)17-18-14/h5-8H,1-4H3,(H,17,18)(H,19,20)/b16-8+

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)=97.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -3.86226  SlogP: 2.40728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0082729  Sterimol/B1: 2.5041  Sterimol/B2: 2.51289  Sterimol/B3: 3.45849
  Sterimol/B4: 5.77787  Sterimol/L: 17.9848 
 
 Surface and Volume Properties
  Accessible surface: 534.407  Positive charged surface: 345.389  Negative charged surface: 189.018  Volume: 273.875
  Hydrophobic surface: 395.648  Hydrophilic surface: 138.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.