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


PUBCHEM-ZINC05625106

 MMsINC code: MMs03327698
Type: Neutral
Formula: C14H15N3O4
SMILES:   OC(=O)c1c2c(ncnc2NC(C(C)C)C(O)=O)ccc1
InChI:   InChI=1/C14H15N3O4/c1-7(2)11(14(20)21)17-12-10-8(13(18)19)4-3-5-9(10)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)/t11-/m0/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)=76.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -2.93813  SlogP: 1.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114843  Sterimol/B1: 2.48242  Sterimol/B2: 3.66552  Sterimol/B3: 4.99346
  Sterimol/B4: 6.25058  Sterimol/L: 12.9831 
 
 Surface and Volume Properties
  Accessible surface: 468.641  Positive charged surface: 290.172  Negative charged surface: 173.302  Volume: 257.25
  Hydrophobic surface: 237.408  Hydrophilic surface: 231.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03327699
PUBCHEM-ZINC05625106