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NCID-ZINC01584975

 MMsINC code: MMs02241493
Type: Neutral
Formula: C3H3N3OS
SMILES:   s1ccnc1N=NO
InChI:   InChI=1/C3H3N3OS/c7-6-5-3-4-1-2-8-3/h1-2H,(H,4,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.143 g/mol  logS: -0.64564  SlogP: 1.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.1247e-07  Sterimol/B1: 2.18298  Sterimol/B2: 2.18702  Sterimol/B3: 2.43802
  Sterimol/B4: 4.65864  Sterimol/L: 10.4768 
 
 Surface and Volume Properties
  Accessible surface: 279.027  Positive charged surface: 120.37  Negative charged surface: 158.657  Volume: 101.25
  Hydrophobic surface: 187.32  Hydrophilic surface: 91.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.