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ASINEX-ZINC02810593

 MMsINC code: MMs00278294
Type: Neutral
Formula: C14H15N4S+
SMILES:   s1cc(nc1NCC=C)-c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C14H14N4S/c1-3-7-15-14-17-11(9-19-14)13-10(2)16-12-6-4-5-8-18(12)13/h3-6,8-9H,1,7H2,2H3,(H,15,17)/p+1

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Potential Energy
Epot(MMFF94)=22.6284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.368 g/mol  logS: -3.03276  SlogP: 2.82952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358464  Sterimol/B1: 2.40225  Sterimol/B2: 3.16074  Sterimol/B3: 3.66901
  Sterimol/B4: 7.38723  Sterimol/L: 16.7171 
 
 Surface and Volume Properties
  Accessible surface: 521.462  Positive charged surface: 332.551  Negative charged surface: 188.911  Volume: 264
  Hydrophobic surface: 369.55  Hydrophilic surface: 151.912
 
 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


MMs00278295
ASINEX-ZINC02810593