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CHEMBLOCK-ZINC00063261

 MMsINC code: MMs00492848
Type: Neutral
Formula: C8H9N3S
SMILES:   S=C(N\N=C\c1ccccc1)N
InChI:   InChI=1/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.247 g/mol  logS: -2.57096  SlogP: 0.8537  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.39319e-08  Sterimol/B1: 2.33193  Sterimol/B2: 2.33407  Sterimol/B3: 3.36874
  Sterimol/B4: 4.51368  Sterimol/L: 13.6553 
 
 Surface and Volume Properties
  Accessible surface: 384.62  Positive charged surface: 199.959  Negative charged surface: 184.66  Volume: 172
  Hydrophobic surface: 204.728  Hydrophilic surface: 179.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00492849
CHEMBLOCK-ZINC00063261