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APOLLO-ZINC00162587

 MMsINC code: MMs00046742
Type: Neutral
Formula: C7H9N3S
SMILES:   S=C(NNc1ccccc1)N
InChI:   InChI=1/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.236 g/mol  logS: -2.08497  SlogP: 0.8467  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.28858e-08  Sterimol/B1: 2.3312  Sterimol/B2: 2.3348  Sterimol/B3: 3.97111
  Sterimol/B4: 4.00356  Sterimol/L: 12.2652 
 
 Surface and Volume Properties
  Accessible surface: 355.609  Positive charged surface: 171.431  Negative charged surface: 184.178  Volume: 158.375
  Hydrophobic surface: 194.965  Hydrophilic surface: 160.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.