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PUBCHEM-ZINC06567624

 MMsINC code: MMs03801611
Type: Neutral
Formula: C14H12N4S
SMILES:   s1c2cc(ccc2c2c1cc(cc2)C(N)=N)C(N)=N
InChI:   InChI=1/C14H12N4S/c15-13(16)7-1-3-9-10-4-2-8(14(17)18)6-12(10)19-11(9)5-7/h1-6H,(H3,15,16)(H3,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -5.63775  SlogP: 2.62264  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.32384e-08  Sterimol/B1: 2.18335  Sterimol/B2: 2.18665  Sterimol/B3: 2.65241
  Sterimol/B4: 5.61983  Sterimol/L: 16.1345 
 
 Surface and Volume Properties
  Accessible surface: 460.118  Positive charged surface: 235.598  Negative charged surface: 213.4  Volume: 245.625
  Hydrophobic surface: 235.289  Hydrophilic surface: 224.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03801612
PUBCHEM-ZINC06567624