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ASINEX-ZINC04400302

 MMsINC code: MMs00332976
Type: Neutral
Formula: C15H20N5S+
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCC[NH+](C)C)C)c1
InChI:   InChI=1/C15H19N5S/c1-11-9-14(16-6-7-19(2)3)20-15(17-11)10-12(18-20)13-5-4-8-21-13/h4-5,8-10,16H,6-7H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=78.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.426 g/mol  logS: -2.92353  SlogP: 1.2501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253208  Sterimol/B1: 1.97467  Sterimol/B2: 2.82219  Sterimol/B3: 3.38291
  Sterimol/B4: 11.0562  Sterimol/L: 16.3067 
 
 Surface and Volume Properties
  Accessible surface: 581.393  Positive charged surface: 391.854  Negative charged surface: 189.538  Volume: 302
  Hydrophobic surface: 476.996  Hydrophilic surface: 104.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00332977
ASINEX-ZINC04400302