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NCID-ZINC04946069

 MMsINC code: MMs02417757
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(CC1O)CO)N
InChI:   InChI=1/C10H13N5O3S/c11-10-13-7-6(8(19)14-10)12-3-15(7)9-5(17)1-4(2-16)18-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6669 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: 0.0706406  Sterimol/B1: 3.22197  Sterimol/B2: 3.40794  Sterimol/B3: 3.88263
  Sterimol/B4: 5.79749  Sterimol/L: 13.5973 
 
 Surface and Volume Properties
  Accessible surface: 468.29  Positive charged surface: 317.478  Negative charged surface: 150.812  Volume: 233.75
  Hydrophobic surface: 164.659  Hydrophilic surface: 303.631
 
 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
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Ions/Tautomers related molecules: no related molecules available.