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


IBS-ZINC02136411

MMsINC code: MMs01793962

Type: Neutral
Formula: C16H17N3O5
SMILES:   O=C1N(CCC(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C16H17N3O5/c20-13(18-8-3-6-12(18)15(22)23)7-9-19-14(21)10-4-1-2-5-11(10)17-16(19)24/h1-2,4-5,12H,3,6-9H2,(H,17,24)(H,22,23)/t12-/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)=29.4479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -2.32863  SlogP: 1.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806706  Sterimol/B1: 2.42669  Sterimol/B2: 3.23154  Sterimol/B3: 5.13763
  Sterimol/B4: 5.3178  Sterimol/L: 16.6251 
 
 Surface and Volume Properties
  Accessible surface: 551.532  Positive charged surface: 347.382  Negative charged surface: 204.15  Volume: 293.625
  Hydrophobic surface: 353.488  Hydrophilic surface: 198.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01793963
IBS-ZINC02136411