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OAKWOOD-ZINC02582351

 MMsINC code: MMs02547098
Type: Neutral
Formula: C5H6N4S
SMILES:   S=C(Nc1ncccn1)N
InChI:   InChI=1/C5H6N4S/c6-4(10)9-5-7-2-1-3-8-5/h1-3H,(H3,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.197 g/mol  logS: -2.07385  SlogP: 0.1321  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50783e-07  Sterimol/B1: 2.33194  Sterimol/B2: 2.33406  Sterimol/B3: 3.60967
  Sterimol/B4: 4.04558  Sterimol/L: 10.6983 
 
 Surface and Volume Properties
  Accessible surface: 312.406  Positive charged surface: 211.098  Negative charged surface: 101.308  Volume: 134.625
  Hydrophobic surface: 134.667  Hydrophilic surface: 177.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.