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


CHEMBLOCK-ZINC02898620

 MMsINC code: MMs00534408
Type: Ionized
Formula: C15H18N3O4-
SMILES:   O=C([O-])c1ccc(cc1)\C=N/N/C(/O)=C/C(=O)NCC(C)C
InChI:   InChI=1/C15H19N3O4/c1-10(2)8-16-13(19)7-14(20)18-17-9-11-3-5-12(6-4-11)15(21)22/h3-7,9-10,18,20H,8H2,1-2H3,(H,16,19)(H,21,22)/p-1/b14-7-,17-9-

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)=41.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -2.55208  SlogP: 0.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345203  Sterimol/B1: 3.16888  Sterimol/B2: 3.54014  Sterimol/B3: 4.27303
  Sterimol/B4: 4.32163  Sterimol/L: 19.3677 
 
 Surface and Volume Properties
  Accessible surface: 582.146  Positive charged surface: 351.793  Negative charged surface: 230.354  Volume: 291.875
  Hydrophobic surface: 332.774  Hydrophilic surface: 249.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00534392
CHEMBLOCK-ZINC02898620