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


OTAVA-ZINC05511020

 MMsINC code: MMs02599006
Type: Neutral
Formula: C18H16N4O5
SMILES:   Oc1ccc([N+](=O)[O-])cc1Nc1c2cc(N(C)C)ccc2ncc1C(O)=O
InChI:   InChI=1/C18H16N4O5/c1-21(2)10-3-5-14-12(7-10)17(13(9-19-14)18(24)25)20-15-8-11(22(26)27)4-6-16(15)23/h3-9,23H,1-2H3,(H,19,20)(H,24,25)

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)=130.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.349 g/mol  logS: -3.91883  SlogP: 3.3564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227212  Sterimol/B1: 3.94703  Sterimol/B2: 4.82719  Sterimol/B3: 5.68264
  Sterimol/B4: 6.58003  Sterimol/L: 12.9266 
 
 Surface and Volume Properties
  Accessible surface: 572.194  Positive charged surface: 361.933  Negative charged surface: 207.472  Volume: 323.625
  Hydrophobic surface: 341.32  Hydrophilic surface: 230.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02599007
OTAVA-ZINC05511020