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PUBCHEM-ZINC00339530

 MMsINC code: MMs02658868
Type: Neutral
Formula: C7H7N5S
SMILES:   S(C)c1nc(N)c2nccnc2n1
InChI:   InChI=1/C7H7N5S/c1-13-7-11-5(8)4-6(12-7)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.234 g/mol  logS: -2.47928  SlogP: 0.7239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123159  Sterimol/B1: 2.3745  Sterimol/B2: 2.37549  Sterimol/B3: 4.27864
  Sterimol/B4: 5.4709  Sterimol/L: 11.8241 
 
 Surface and Volume Properties
  Accessible surface: 372.876  Positive charged surface: 252.112  Negative charged surface: 120.764  Volume: 167.625
  Hydrophobic surface: 178.716  Hydrophilic surface: 194.16
 
 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.