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MAYBRIDGE-ZINC00093624

 MMsINC code: MMs02130682
Type: Neutral
Formula: C7H4N4S
SMILES:   s1ccnc1NC=C(C#N)C#N
InChI:   InChI=1/C7H4N4S/c8-3-6(4-9)5-11-7-10-1-2-12-7/h1-2,5H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.203 g/mol  logS: -1.68961  SlogP: 1.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.14347e-08  Sterimol/B1: 2.18382  Sterimol/B2: 2.18618  Sterimol/B3: 3.17849
  Sterimol/B4: 5.08409  Sterimol/L: 12.2342 
 
 Surface and Volume Properties
  Accessible surface: 364.328  Positive charged surface: 166.198  Negative charged surface: 198.129  Volume: 157.5
  Hydrophobic surface: 180.563  Hydrophilic surface: 183.765
 
 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.