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PUBCHEM-ZINC01755152

 MMsINC code: MMs02820056
Type: Neutral
Formula: C5H4N4S
SMILES:   Sc1[nH]c2nccnc2n1
InChI:   InChI=1/C5H4N4S/c10-5-8-3-4(9-5)7-2-1-6-3/h1-2H,(H2,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.181 g/mol  logS: -3.38214  SlogP: 0.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177095  Sterimol/B1: 2.17693  Sterimol/B2: 2.49618  Sterimol/B3: 2.67968
  Sterimol/B4: 3.96114  Sterimol/L: 10.7591 
 
 Surface and Volume Properties
  Accessible surface: 309.774  Positive charged surface: 197.329  Negative charged surface: 112.445  Volume: 125.5
  Hydrophobic surface: 144.192  Hydrophilic surface: 165.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.