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ASINEX-ZINC00809908

 MMsINC code: MMs00174745
Type: Neutral
Formula: C15H13N4S+
SMILES:   s1c2cc(ccc2nc1N)Cc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C15H12N4S/c16-15-19-12-6-5-9(7-13(12)20-15)8-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8H2,(H2,16,19)(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=29.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.363 g/mol  logS: -4.42267  SlogP: 2.76467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646178  Sterimol/B1: 3.59521  Sterimol/B2: 3.93288  Sterimol/B3: 4.0703
  Sterimol/B4: 5.46691  Sterimol/L: 16.2595 
 
 Surface and Volume Properties
  Accessible surface: 508.24  Positive charged surface: 316.586  Negative charged surface: 191.654  Volume: 261.375
  Hydrophobic surface: 343.004  Hydrophilic surface: 165.236
 
 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


MMs00174746
ASINEX-ZINC00809908