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PUBCHEM-ZINC06481949

 MMsINC code: MMs03758319
Type: Neutral
Formula: C11H15N5OS
SMILES:   S1C(CCC1n1c2ncnc(NC)c2nc1)CO
InChI:   InChI=1/C11H15N5OS/c1-12-10-9-11(14-5-13-10)16(6-15-9)8-3-2-7(4-17)18-8/h5-8,17H,2-4H2,1H3,(H,12,13,14)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.341 g/mol  logS: -2.69612  SlogP: 1.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525436  Sterimol/B1: 2.94443  Sterimol/B2: 3.78365  Sterimol/B3: 3.85856
  Sterimol/B4: 5.97546  Sterimol/L: 14.2225 
 
 Surface and Volume Properties
  Accessible surface: 467.965  Positive charged surface: 398.278  Negative charged surface: 69.6872  Volume: 243.125
  Hydrophobic surface: 312.699  Hydrophilic surface: 155.266
 
 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.