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PUBCHEM-ZINC01626784

 MMsINC code: MMs02816719
Type: Neutral
Formula: C10H9N3S
SMILES:   S1CCn2cc(nc12)-c1ccncc1
InChI:   InChI=1/C10H9N3S/c1-3-11-4-2-8(1)9-7-13-5-6-14-10(13)12-9/h1-4,7H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.269 g/mol  logS: -2.79213  SlogP: 2.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138107  Sterimol/B1: 2.37853  Sterimol/B2: 2.38256  Sterimol/B3: 2.8556
  Sterimol/B4: 4.91139  Sterimol/L: 12.7393 
 
 Surface and Volume Properties
  Accessible surface: 389.836  Positive charged surface: 263.907  Negative charged surface: 125.929  Volume: 189.875
  Hydrophobic surface: 281.497  Hydrophilic surface: 108.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.