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


NCID-ZINC04707857

 MMsINC code: MMs02395720
Type: Neutral
Formula: C13H18N6O6
SMILES:   O1C(C(O)CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NC(=O)C
InChI:   InChI=1/C13H18N6O6/c1-4(21)16-13-17-10(14)6-11(18-13)19(3-15-6)12-8(24)7(23)9(25-12)5(22)2-20/h3,5,7-9,12,20,22-24H,2H2,1H3,(H3,14,16,17,18,21)/t5-,7+,8+,9+,12+/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)=89.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.323 g/mol  logS: -1.57133  SlogP: -2.5652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764989  Sterimol/B1: 2.28324  Sterimol/B2: 3.07464  Sterimol/B3: 5.01791
  Sterimol/B4: 7.42166  Sterimol/L: 17.3913 
 
 Surface and Volume Properties
  Accessible surface: 574.403  Positive charged surface: 435.36  Negative charged surface: 139.043  Volume: 296.625
  Hydrophobic surface: 236.783  Hydrophilic surface: 337.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02395721
NCID-ZINC04707857