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NCID-ZINC01690819

 MMsINC code: MMs02323030
Type: Neutral
Formula: C6H5N3S
SMILES:   S=C1NC=Nc2[nH]ccc12
InChI:   InChI=1/C6H5N3S/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)

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Potential Energy
Epot(MMFF94)=15.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.193 g/mol  logS: -2.09549  SlogP: 0.9532  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.17749e-07  Sterimol/B1: 2.3321  Sterimol/B2: 2.3339  Sterimol/B3: 4.10934
  Sterimol/B4: 4.54461  Sterimol/L: 9.30769 
 
 Surface and Volume Properties
  Accessible surface: 309.012  Positive charged surface: 153.477  Negative charged surface: 155.535  Volume: 130.5
  Hydrophobic surface: 105.549  Hydrophilic surface: 203.463
 
 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: no related molecules available.