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PUBCHEM-ZINC05941049

 MMsINC code: MMs03454204
Type: Neutral
Formula: C10H13N5OS
SMILES:   S1CC(CC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H13N5OS/c11-9-8-10(13-4-12-9)15(5-14-8)7-1-6(2-16)3-17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.314 g/mol  logS: -2.4951  SlogP: 0.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109622  Sterimol/B1: 2.51268  Sterimol/B2: 3.24033  Sterimol/B3: 4.52739
  Sterimol/B4: 5.66906  Sterimol/L: 13.5817 
 
 Surface and Volume Properties
  Accessible surface: 443.515  Positive charged surface: 334.071  Negative charged surface: 109.444  Volume: 220.5
  Hydrophobic surface: 195.78  Hydrophilic surface: 247.735
 
 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.