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


NANOSIN-ZINC04255971

 MMsINC code: MMs02204470
Type: Neutral
Formula: C20H15N3O4
SMILES:   O=C1N(C(=O)c2c3c1ccc(N(C)C)c3ccc2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H15N3O4/c1-21(2)17-11-10-16-18-14(17)4-3-5-15(18)19(24)22(20(16)25)12-6-8-13(9-7-12)23(26)27/h3-11H,1-2H3

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)=171.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.357 g/mol  logS: -6.35411  SlogP: 3.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593255  Sterimol/B1: 2.42387  Sterimol/B2: 3.48173  Sterimol/B3: 4.82191
  Sterimol/B4: 6.46427  Sterimol/L: 17.5872 
 
 Surface and Volume Properties
  Accessible surface: 578.374  Positive charged surface: 319.474  Negative charged surface: 248.931  Volume: 323.75
  Hydrophobic surface: 438.875  Hydrophilic surface: 139.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.