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


PUBCHEM-ZINC06863098

 MMsINC code: MMs03881330
Type: Neutral
Formula: C20H15N3O7
SMILES:   O=C1N(CCC(O)=O)C(=O)c2c1cc(NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1
)cc2
InChI:   InChI=1/C20H15N3O7/c24-17(7-4-12-2-1-3-14(10-12)23(29)30)21-13-5-6-15-16(11-13)20(28)22(19(15)27)9-8-18(25)26/h1-7,10-11H,8-9H2,(H,21,24)(H,25,26)/b7-4+

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)=70.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.354 g/mol  logS: -5.07853  SlogP: 2.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129897  Sterimol/B1: 2.76834  Sterimol/B2: 3.2346  Sterimol/B3: 4.38862
  Sterimol/B4: 6.4444  Sterimol/L: 21.5736 
 
 Surface and Volume Properties
  Accessible surface: 665.867  Positive charged surface: 321.451  Negative charged surface: 344.416  Volume: 348.625
  Hydrophobic surface: 361.035  Hydrophilic surface: 304.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03881331
PUBCHEM-ZINC06863098