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IFLAB-ZINC05143226

MMsINC code: MMs02070127

Type: Tautomer
Formula: C15H11N5S
SMILES:   S(CC#N)c1nnc(cc1)-c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C15H11N5S/c16-7-10-21-15-6-5-14(18-19-15)12-1-3-13(4-2-12)20-9-8-17-11-20/h1-6,8-9,11H,10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.354 g/mol  logS: -4.54686  SlogP: 2.94498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00251706  Sterimol/B1: 2.37449  Sterimol/B2: 2.3756  Sterimol/B3: 2.93917
  Sterimol/B4: 5.39969  Sterimol/L: 19.7189 
 
 Surface and Volume Properties
  Accessible surface: 522.535  Positive charged surface: 270.445  Negative charged surface: 246.555  Volume: 273.75
  Hydrophobic surface: 322.557  Hydrophilic surface: 199.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02070126
IFLAB-ZINC05143226