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


NCID-ZINC04517180

 MMsINC code: MMs02388861
Type: Neutral
Formula: C12H16N4O6
SMILES:   OC(=O)C(N)CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)/t9-/m0/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)=89.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -3.05431  SlogP: 1.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025217  Sterimol/B1: 2.62698  Sterimol/B2: 2.90131  Sterimol/B3: 3.2621
  Sterimol/B4: 6.65784  Sterimol/L: 17.9734 
 
 Surface and Volume Properties
  Accessible surface: 542.939  Positive charged surface: 280.877  Negative charged surface: 262.062  Volume: 264.25
  Hydrophobic surface: 231.12  Hydrophilic surface: 311.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.