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CHEMSTAR-ZINC01512581

 MMsINC code: MMs01078800
Type: Neutral
Formula: C13H12N6S+2
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C13H10N6S/c1-2-4-9-8(3-1)18-10(19-9)5-20-13-11-12(15-6-14-11)16-7-17-13/h1-4,6-7H,5H2,(H,18,19)(H,14,15,16,17)/p+2

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Potential Energy
Epot(MMFF94)=31.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.347 g/mol  logS: -4.77524  SlogP: 1.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585106  Sterimol/B1: 3.31084  Sterimol/B2: 3.79556  Sterimol/B3: 4.71619
  Sterimol/B4: 5.36103  Sterimol/L: 16.5351 
 
 Surface and Volume Properties
  Accessible surface: 515.571  Positive charged surface: 373.71  Negative charged surface: 141.862  Volume: 255.5
  Hydrophobic surface: 236.575  Hydrophilic surface: 278.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs01078801
CHEMSTAR-ZINC01512581


MMs01078802
CHEMSTAR-ZINC01512581