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


OTAVA-ZINC06142279

 MMsINC code: MMs02605252
Type: Ionized
Formula: C13H15N5O6-2
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCC(=O)[O-])c2nc1
InChI:   InChI=1/C13H16N5O6/c19-3-6-9(22)10(23)13(24-6)18-5-17-8-11(14-2-1-7(20)21)15-4-16-12(8)18/h4-6,9-10,13,19,22H,1-3H2,(H,20,21)(H,14,15,16)/q-1/p-1/t6-,9+,10+,13+/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)=48.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.292 g/mol  logS: -1.24799  SlogP: -2.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503133  Sterimol/B1: 2.48692  Sterimol/B2: 2.71158  Sterimol/B3: 4.83175
  Sterimol/B4: 6.19334  Sterimol/L: 18.0169 
 
 Surface and Volume Properties
  Accessible surface: 549.506  Positive charged surface: 359.9  Negative charged surface: 189.606  Volume: 279.5
  Hydrophobic surface: 238.133  Hydrophilic surface: 311.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02605251
OTAVA-ZINC06142279