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MAYBRIDGE-ZINC00089328

 MMsINC code: MMs02129936
Type: Tautomer
Formula: C9H13N5S
SMILES:   S(C)c1ccccc1NC(NC(N)=N)=N
InChI:   InChI=1/C9H13N5S/c1-15-7-5-3-2-4-6(7)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -3.18563  SlogP: 1.23824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278536  Sterimol/B1: 2.54391  Sterimol/B2: 2.70859  Sterimol/B3: 2.77759
  Sterimol/B4: 7.23888  Sterimol/L: 13.3026 
 
 Surface and Volume Properties
  Accessible surface: 430.033  Positive charged surface: 264.573  Negative charged surface: 165.461  Volume: 205.625
  Hydrophobic surface: 211.355  Hydrophilic surface: 218.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02129935
MAYBRIDGE-ZINC00089328