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


NCID-ZINC04972231

 MMsINC code: MMs02420925
Type: Neutral
Formula: C13H20N5O4+
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c2c1ncnc2[N+](C)(C)C
InChI:   InChI=1/C13H20N5O4/c1-18(2,3)13-9-7(14-5-15-13)8(16-17-9)12-11(21)10(20)6(4-19)22-12/h5-6,10-12,19-21H,4H2,1-3H3,(H,16,17)/q+1/t6-,10+,11-,12-/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)=97.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.334 g/mol  logS: -0.45789  SlogP: -1.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942852  Sterimol/B1: 2.89135  Sterimol/B2: 3.38585  Sterimol/B3: 4.13099
  Sterimol/B4: 5.85418  Sterimol/L: 15.0647 
 
 Surface and Volume Properties
  Accessible surface: 523.1  Positive charged surface: 436.681  Negative charged surface: 86.4185  Volume: 277
  Hydrophobic surface: 236.94  Hydrophilic surface: 286.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules: no related molecules available.