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APOLLO-ZINC00094695

 MMsINC code: MMs00042649
Type: Neutral
Formula: C8H9N3S
SMILES:   s1cccc1-c1nn(C)c(N)c1
InChI:   InChI=1/C8H9N3S/c1-11-8(9)5-6(10-11)7-3-2-4-12-7/h2-5H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.247 g/mol  logS: -1.7648  SlogP: 2.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00854794  Sterimol/B1: 2.17954  Sterimol/B2: 2.41056  Sterimol/B3: 2.51315
  Sterimol/B4: 5.31532  Sterimol/L: 11.9842 
 
 Surface and Volume Properties
  Accessible surface: 374.371  Positive charged surface: 218.796  Negative charged surface: 155.576  Volume: 169
  Hydrophobic surface: 294.514  Hydrophilic surface: 79.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.