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PUBCHEM-ZINC06651584

 MMsINC code: MMs03834481
Type: Neutral
Formula: C4H3N5S
SMILES:   s1nnnc1-n1ccnc1
InChI:   InChI=1/C4H3N5S/c1-2-9(3-5-1)4-6-7-8-10-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.169 g/mol  logS: -0.99726  SlogP: 0.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.03352e-06  Sterimol/B1: 2.17979  Sterimol/B2: 2.19021  Sterimol/B3: 3.36488
  Sterimol/B4: 4.07404  Sterimol/L: 10.3183 
 
 Surface and Volume Properties
  Accessible surface: 294.555  Positive charged surface: 172.825  Negative charged surface: 90.2507  Volume: 121.75
  Hydrophobic surface: 193.088  Hydrophilic surface: 101.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.