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


IBS-ZINC00518061

 MMsINC code: MMs01743945
Type: Neutral
Formula: C14H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N(CC)CC)c2nc1
InChI:   InChI=1/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3/t8-,10-,11-,14+/m1/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)=144.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.353 g/mol  logS: -1.82363  SlogP: -0.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112633  Sterimol/B1: 2.81825  Sterimol/B2: 3.68791  Sterimol/B3: 4.70127
  Sterimol/B4: 6.35399  Sterimol/L: 14.8741 
 
 Surface and Volume Properties
  Accessible surface: 556.092  Positive charged surface: 442.121  Negative charged surface: 113.972  Volume: 296.875
  Hydrophobic surface: 304.448  Hydrophilic surface: 251.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01743946
IBS-ZINC00518061