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IBS-ZINC00534357

 MMsINC code: MMs01748921
Type: Tautomer
Formula: C15H15N7S
SMILES:   S(C)c1nc(cc(n1)NN)C(C#N)c1nc2c(n1C)cccc2
InChI:   InChI=1/C15H15N7S/c1-22-12-6-4-3-5-10(12)18-14(22)9(8-16)11-7-13(21-17)20-15(19-11)23-2/h3-7,9H,17H2,1-2H3,(H,19,20,21)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.4 g/mol  logS: -4.27626  SlogP: 2.38548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175867  Sterimol/B1: 2.17015  Sterimol/B2: 4.72064  Sterimol/B3: 5.51225
  Sterimol/B4: 7.17685  Sterimol/L: 14.4467 
 
 Surface and Volume Properties
  Accessible surface: 575.29  Positive charged surface: 338.711  Negative charged surface: 236.579  Volume: 297.625
  Hydrophobic surface: 327.94  Hydrophilic surface: 247.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01748920
IBS-ZINC00534357