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


PUBCHEM-ZINC04163193

 MMsINC code: MMs03095211
Type: Neutral
Formula: C16H18N4O6
SMILES:   O=C1NC(=O)N(C=C1C(=O)C)CCCCN1C=C(C(=O)C)C(=O)NC1=O
InChI:   InChI=1/C16H18N4O6/c1-9(21)11-7-19(15(25)17-13(11)23)5-3-4-6-20-8-12(10(2)22)14(24)18-16(20)26/h7-8H,3-6H2,1-2H3,(H,17,23,25)(H,18,24,26)

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)=-3.65677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.342 g/mol  logS: -2.12372  SlogP: -0.184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248115  Sterimol/B1: 2.7108  Sterimol/B2: 2.83143  Sterimol/B3: 3.56878
  Sterimol/B4: 6.36376  Sterimol/L: 18.4008 
 
 Surface and Volume Properties
  Accessible surface: 595.851  Positive charged surface: 364.296  Negative charged surface: 231.554  Volume: 312.5
  Hydrophobic surface: 312.745  Hydrophilic surface: 283.106
 
 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.