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ASINEX-ZINC00809910

 MMsINC code: MMs00174749
Type: Neutral
Formula: C16H15N4S+
SMILES:   s1c2cc(ccc2nc1N)Cc1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C16H14N4S/c1-9-2-4-11-13(6-9)19-15(18-11)8-10-3-5-12-14(7-10)21-16(17)20-12/h2-7H,8H2,1H3,(H2,17,20)(H,18,19)/p+1

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Potential Energy
Epot(MMFF94)=31.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -4.89659  SlogP: 3.07309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579866  Sterimol/B1: 2.30885  Sterimol/B2: 3.95048  Sterimol/B3: 4.09491
  Sterimol/B4: 7.29286  Sterimol/L: 16.1124 
 
 Surface and Volume Properties
  Accessible surface: 543.116  Positive charged surface: 347.98  Negative charged surface: 195.136  Volume: 277.625
  Hydrophobic surface: 375.895  Hydrophilic surface: 167.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00174750
ASINEX-ZINC00809910