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


NCID-ZINC01610321

 MMsINC code: MMs02261152
Type: Neutral
Formula: C21H17N3O4
SMILES:   OC(=O)C(NC(=O)C(=O)c1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H17N3O4/c25-19(15-11-23-17-8-4-2-6-14(15)17)20(26)24-18(21(27)28)9-12-10-22-16-7-3-1-5-13(12)16/h1-8,10-11,18,22-23H,9H2,(H,24,26)(H,27,28)/t18-/m1/s1

Download   format file 
Drug Similarity  |  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)=88.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -4.26737  SlogP: 2.64397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13023  Sterimol/B1: 2.66238  Sterimol/B2: 4.16629  Sterimol/B3: 6.06669
  Sterimol/B4: 7.81811  Sterimol/L: 16.6376 
 
 Surface and Volume Properties
  Accessible surface: 632.098  Positive charged surface: 333.447  Negative charged surface: 288.518  Volume: 342.875
  Hydrophobic surface: 403.495  Hydrophilic surface: 228.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02261153
NCID-ZINC01610321