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


PUBCHEM-ZINC02115114

 MMsINC code: MMs02873405
Type: Neutral
Formula: C19H20N4O6
SMILES:   O=C(NC(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)C)Cc1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C19H20N4O6/c1-13(21-19(25)11-15-4-8-17(9-5-15)23(28)29)12-20-18(24)10-14-2-6-16(7-3-14)22(26)27/h2-9,13H,10-12H2,1H3,(H,20,24)(H,21,25)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=106.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.391 g/mol  logS: -5.50209  SlogP: 1.90904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424748  Sterimol/B1: 2.14306  Sterimol/B2: 3.40712  Sterimol/B3: 4.07525
  Sterimol/B4: 8.3804  Sterimol/L: 22.4485 
 
 Surface and Volume Properties
  Accessible surface: 691.539  Positive charged surface: 354.856  Negative charged surface: 336.682  Volume: 357.75
  Hydrophobic surface: 441.383  Hydrophilic surface: 250.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.