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


PUBCHEM-ZINC03646058

 MMsINC code: MMs03032846
Type: Neutral
Formula: C12H20N4O6
SMILES:   O1C(CCNC(=O)C(N(O)CCC(=O)N)CCC1=O)C(=O)N
InChI:   InChI=1/C12H20N4O6/c13-9(17)4-6-16(21)7-1-2-10(18)22-8(11(14)19)3-5-15-12(7)20/h7-8,21H,1-6H2,(H2,13,17)(H2,14,19)(H,15,20)/t7-,8+/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)=164.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.314 g/mol  logS: -0.61495  SlogP: -2.3812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111405  Sterimol/B1: 2.36897  Sterimol/B2: 3.45627  Sterimol/B3: 4.05271
  Sterimol/B4: 7.10373  Sterimol/L: 14.0693 
 
 Surface and Volume Properties
  Accessible surface: 499.788  Positive charged surface: 372.083  Negative charged surface: 127.704  Volume: 267
  Hydrophobic surface: 230.024  Hydrophilic surface: 269.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.