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


PUBCHEM-ZINC05766820

 MMsINC code: MMs03379815
Type: Neutral
Formula: C14H15N3O5
SMILES:   OC1c2n(c3c(c2COC(=O)N)C(=O)C=C(C)C3=O)CC1N
InChI:   InChI=1/C14H15N3O5/c1-5-2-8(18)9-6(4-22-14(16)21)10-13(20)7(15)3-17(10)11(9)12(5)19/h2,7,13,20H,3-4,15H2,1H3,(H2,16,21)/t7-,13+/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)=45.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.29 g/mol  logS: -1.24954  SlogP: 0.4113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124329  Sterimol/B1: 3.24858  Sterimol/B2: 4.02281  Sterimol/B3: 4.70406
  Sterimol/B4: 6.21919  Sterimol/L: 12.8691 
 
 Surface and Volume Properties
  Accessible surface: 518.735  Positive charged surface: 336.159  Negative charged surface: 182.576  Volume: 267
  Hydrophobic surface: 208.578  Hydrophilic surface: 310.157
 
 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


MMs03379816
PUBCHEM-ZINC05766820