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


PUBCHEM-ZINC05761488

 MMsINC code: MMs03374775
Type: Ionized
Formula: C15H18N3O4-
SMILES:   O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(=O)[O-])C(O)C
InChI:   InChI=1/C15H19N3O4/c1-7(2)15(4)14(22)17-12(18-15)11-10(13(20)21)5-9(6-16-11)8(3)19/h5-8,19H,1-4H3,(H,20,21)(H,17,18,22)/p-1/t8-,15-/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)=57.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -2.44275  SlogP: -0.115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840772  Sterimol/B1: 2.72473  Sterimol/B2: 3.84674  Sterimol/B3: 5.02941
  Sterimol/B4: 5.42987  Sterimol/L: 15.3274 
 
 Surface and Volume Properties
  Accessible surface: 522.733  Positive charged surface: 319.904  Negative charged surface: 202.829  Volume: 283
  Hydrophobic surface: 267.898  Hydrophilic surface: 254.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs03374774
PUBCHEM-ZINC05761488