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


CHEMDIV-ZINC02947647

 MMsINC code: MMs00896454
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1CCCC1CNC(=O)CN1N2C(=NC(=O)C=C2C)c2c1cccc2
InChI:   InChI=1/C18H20N4O3/c1-12-9-16(23)20-18-14-6-2-3-7-15(14)21(22(12)18)11-17(24)19-10-13-5-4-8-25-13/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,19,24)/t13-/m1/s1

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)=113.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -3.45349  SlogP: 1.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593541  Sterimol/B1: 2.60098  Sterimol/B2: 2.73371  Sterimol/B3: 4.31974
  Sterimol/B4: 9.08723  Sterimol/L: 16.1519 
 
 Surface and Volume Properties
  Accessible surface: 587.282  Positive charged surface: 378.51  Negative charged surface: 208.772  Volume: 319.875
  Hydrophobic surface: 456.185  Hydrophilic surface: 131.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.