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PUBCHEM-ZINC05941176

 MMsINC code: MMs03454267
Type: Neutral
Formula: C10H13N5OS
SMILES:   S1C(CCC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H13N5OS/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.314 g/mol  logS: -2.62054  SlogP: 0.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678567  Sterimol/B1: 2.48447  Sterimol/B2: 3.09478  Sterimol/B3: 3.6592
  Sterimol/B4: 6.96223  Sterimol/L: 12.8518 
 
 Surface and Volume Properties
  Accessible surface: 432.509  Positive charged surface: 345.334  Negative charged surface: 87.175  Volume: 221.5
  Hydrophobic surface: 222.644  Hydrophilic surface: 209.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.