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


PUBCHEM-ZINC04830592

 MMsINC code: MMs03176755
Type: Ionized
Formula: C15H20N3O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2cc(C)c(cc2nc1NC)C
InChI:   InChI=1/C15H20N3O4/c1-7-4-9-10(5-8(7)2)18(15(16-3)17-9)14-13(21)12(20)11(6-19)22-14/h4-5,11-14,19-20H,6H2,1-3H3,(H,16,17)/q-1/t11-,12+,13-,14-/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)=57.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -2.68074  SlogP: 0.84004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926504  Sterimol/B1: 4.12786  Sterimol/B2: 4.24666  Sterimol/B3: 4.50506
  Sterimol/B4: 5.51653  Sterimol/L: 14.3226 
 
 Surface and Volume Properties
  Accessible surface: 528.193  Positive charged surface: 358.311  Negative charged surface: 169.882  Volume: 287
  Hydrophobic surface: 387.321  Hydrophilic surface: 140.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03176754
PUBCHEM-ZINC04830592