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


PUBCHEM-ZINC01707143

 MMsINC code: MMs02818998
Type: Ionized
Formula: C14H18N3O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1N(C)C)cccc2
InChI:   InChI=1/C14H18N3O4/c1-16(2)14-15-8-5-3-4-6-9(8)17(14)13-12(20)11(19)10(7-18)21-13/h3-6,10-13,18-19H,7H2,1-2H3/q-1/t10-,11+,12+,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)=69.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -1.86385  SlogP: 0.2475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162029  Sterimol/B1: 2.18776  Sterimol/B2: 3.32896  Sterimol/B3: 4.19698
  Sterimol/B4: 8.57272  Sterimol/L: 13.0281 
 
 Surface and Volume Properties
  Accessible surface: 486.793  Positive charged surface: 334.807  Negative charged surface: 151.986  Volume: 269.875
  Hydrophobic surface: 369.871  Hydrophilic surface: 116.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02818997
PUBCHEM-ZINC01707143