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CHEMDIV-ZINC02489392

 MMsINC code: MMs00881271
Type: Neutral
Formula: C8H9N5OS
SMILES:   S1CC(O)Cn2c3ncnc(N)c3nc12
InChI:   InChI=1/C8H9N5OS/c9-6-5-7(11-3-10-6)13-1-4(14)2-15-8(13)12-5/h3-4,14H,1-2H2,(H2,9,10,11)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.26 g/mol  logS: -2.96753  SlogP: 0.1415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339099  Sterimol/B1: 2.47717  Sterimol/B2: 2.87068  Sterimol/B3: 3.0233
  Sterimol/B4: 6.41845  Sterimol/L: 12.3553 
 
 Surface and Volume Properties
  Accessible surface: 389.05  Positive charged surface: 273.508  Negative charged surface: 115.542  Volume: 186.25
  Hydrophobic surface: 126.038  Hydrophilic surface: 263.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.