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


NCID-ZINC04803622

 MMsINC code: MMs02408078
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(CO)C(O)C1)N
InChI:   InChI=1/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6+/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)=37.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -2.32325  SlogP: -1.1558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659805  Sterimol/B1: 2.89184  Sterimol/B2: 3.14718  Sterimol/B3: 3.70777
  Sterimol/B4: 6.29004  Sterimol/L: 13.8763 
 
 Surface and Volume Properties
  Accessible surface: 488.527  Positive charged surface: 324.629  Negative charged surface: 163.898  Volume: 235.625
  Hydrophobic surface: 174.616  Hydrophilic surface: 313.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.