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ASINEX-ZINC04575263

 MMsINC code: MMs00353173
Type: Neutral
Formula: C9H11N3S
SMILES:   s1cccc1Cn1nc(cc1N)C
InChI:   InChI=1/C9H11N3S/c1-7-5-9(10)12(11-7)6-8-3-2-4-13-8/h2-5H,6,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.274 g/mol  logS: -1.63503  SlogP: 2.14992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138434  Sterimol/B1: 2.49959  Sterimol/B2: 2.98895  Sterimol/B3: 4.14069
  Sterimol/B4: 6.08066  Sterimol/L: 11.7834 
 
 Surface and Volume Properties
  Accessible surface: 394.209  Positive charged surface: 226.435  Negative charged surface: 167.774  Volume: 186.625
  Hydrophobic surface: 322.816  Hydrophilic surface: 71.393
 
 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.