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


CHEMBRIDGE-ZINC04982114

 MMsINC code: MMs00818855
Type: Neutral
Formula: C16H15N3O4
SMILES:   OC(=O)c1cc(\N=C\c2cc([N+](=O)[O-])c(N(C)C)cc2)ccc1
InChI:   InChI=1/C16H15N3O4/c1-18(2)14-7-6-11(8-15(14)19(22)23)10-17-13-5-3-4-12(9-13)16(20)21/h3-10H,1-2H3,(H,20,21)/b17-10+

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)=132.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -3.99666  SlogP: 3.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408521  Sterimol/B1: 2.08577  Sterimol/B2: 3.88461  Sterimol/B3: 4.72975
  Sterimol/B4: 5.57285  Sterimol/L: 17.1831 
 
 Surface and Volume Properties
  Accessible surface: 559.089  Positive charged surface: 338.066  Negative charged surface: 221.023  Volume: 287
  Hydrophobic surface: 375.101  Hydrophilic surface: 183.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00818856
CHEMBRIDGE-ZINC04982114