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


NCID-ZINC04972623

 MMsINC code: MMs02421376
Type: Neutral
Formula: C10H11N5O3S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(C2OC12)CO)N
InChI:   InChI=1/C10H11N5O3S/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6-5(18-6)3(1-16)17-9/h2-3,5-6,9,16H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/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)=45.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.296 g/mol  logS: -2.6155  SlogP: -1.1394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581237  Sterimol/B1: 3.2558  Sterimol/B2: 3.38379  Sterimol/B3: 3.4681
  Sterimol/B4: 6.04599  Sterimol/L: 13.8524 
 
 Surface and Volume Properties
  Accessible surface: 477.248  Positive charged surface: 291.151  Negative charged surface: 186.097  Volume: 229
  Hydrophobic surface: 184.581  Hydrophilic surface: 292.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.