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


KEYORGANICS-ZINC04042344

 MMsINC code: MMs02118338
Type: Neutral
Formula: C15H15N3O4
SMILES:   O(C)c1ccc(cc1)CN1CCn2nc(cc2C1=O)C(O)=O
InChI:   InChI=1/C15H15N3O4/c1-22-11-4-2-10(3-5-11)9-17-6-7-18-13(14(17)19)8-12(16-18)15(20)21/h2-5,8H,6-7,9H2,1H3,(H,20,21)

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)=53.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -1.99743  SlogP: 1.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109995  Sterimol/B1: 2.34381  Sterimol/B2: 3.35084  Sterimol/B3: 5.3382
  Sterimol/B4: 5.55983  Sterimol/L: 16.7904 
 
 Surface and Volume Properties
  Accessible surface: 528.31  Positive charged surface: 348.386  Negative charged surface: 179.924  Volume: 272.375
  Hydrophobic surface: 345.074  Hydrophilic surface: 183.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02118339
KEYORGANICS-ZINC04042344