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


NCID-ZINC05850169

 MMsINC code: MMs02507665
Type: Neutral
Formula: C16H24N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2nc1NC1CCCC1
InChI:   InChI=1/C16H24N6O4/c1-17-13-10-14(19-7-18-13)22(15-12(25)11(24)9(6-23)26-15)16(21-10)20-8-4-2-3-5-8/h7-9,11-12,15,23-25H,2-6H2,1H3,(H,20,21)(H,17,18,19)/t9-,11+,12-,15+/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)=110.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.406 g/mol  logS: -2.39238  SlogP: -0.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943904  Sterimol/B1: 2.28014  Sterimol/B2: 2.93285  Sterimol/B3: 4.00378
  Sterimol/B4: 11.2927  Sterimol/L: 15.0162 
 
 Surface and Volume Properties
  Accessible surface: 598.265  Positive charged surface: 506.324  Negative charged surface: 91.9407  Volume: 332.5
  Hydrophobic surface: 383.244  Hydrophilic surface: 215.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.