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


NCID-ZINC04994863

 MMsINC code: MMs02425829
Type: Neutral
Formula: C17H12N2O4
SMILES:   O1C2C=CC1C(C(O)=O)=C2C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C17H12N2O4/c20-16(13-11-6-7-12(23-11)14(13)17(21)22)19-10-5-1-3-9-4-2-8-18-15(9)10/h1-8,11-12H,(H,19,20)(H,21,22)/t11-,12+/m0/s1

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)=110.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.293 g/mol  logS: -3.64249  SlogP: 1.8917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295599  Sterimol/B1: 2.56128  Sterimol/B2: 3.06813  Sterimol/B3: 3.14683
  Sterimol/B4: 7.37055  Sterimol/L: 14.4383 
 
 Surface and Volume Properties
  Accessible surface: 520.783  Positive charged surface: 313.01  Negative charged surface: 202.276  Volume: 272.125
  Hydrophobic surface: 319.259  Hydrophilic surface: 201.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02425830
NCID-ZINC04994863