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ENAMINE-ZINC00120683

 MMsINC code: MMs01224482
Type: Neutral
Formula: C7H7N5S
SMILES:   Sc1nnc(n1N)-c1ccncc1
InChI:   InChI=1/C7H7N5S/c8-12-6(10-11-7(12)13)5-1-3-9-4-2-5/h1-4H,8H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.234 g/mol  logS: -3.01055  SlogP: 0.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265557  Sterimol/B1: 2.44926  Sterimol/B2: 2.53412  Sterimol/B3: 2.56187
  Sterimol/B4: 5.16405  Sterimol/L: 12.1064 
 
 Surface and Volume Properties
  Accessible surface: 365.61  Positive charged surface: 217.404  Negative charged surface: 148.206  Volume: 166.375
  Hydrophobic surface: 192.256  Hydrophilic surface: 173.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.