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NCID-ZINC00730481

 MMsINC code: MMs02217896
Type: Neutral
Formula: C5H7N3S
SMILES:   S(C)c1nc(N)ccn1
InChI:   InChI=1/C5H7N3S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.81454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.198 g/mol  logS: -1.94302  SlogP: 0.7807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015978  Sterimol/B1: 2.37499  Sterimol/B2: 2.37512  Sterimol/B3: 3.45955
  Sterimol/B4: 4.41467  Sterimol/L: 10.8464 
 
 Surface and Volume Properties
  Accessible surface: 312.99  Positive charged surface: 200.574  Negative charged surface: 112.416  Volume: 129.25
  Hydrophobic surface: 163.602  Hydrophilic surface: 149.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.