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PUBCHEM-ZINC06159141

 MMsINC code: MMs03570247
Type: Neutral
Formula: C14H19N4OS+
SMILES:   s1c2CCCCc2c2c1N=CN(NC(=[N+](C)C)C)C2=O
InChI:   InChI=1/C14H18N4OS/c1-9(17(2)3)16-18-8-15-13-12(14(18)19)10-6-4-5-7-11(10)20-13/h8H,4-7H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=86.2638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.399 g/mol  logS: -3.2918  SlogP: 1.93754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746436  Sterimol/B1: 2.32563  Sterimol/B2: 3.99338  Sterimol/B3: 4.8146
  Sterimol/B4: 4.9435  Sterimol/L: 15.6121 
 
 Surface and Volume Properties
  Accessible surface: 512.964  Positive charged surface: 383.663  Negative charged surface: 129.302  Volume: 275.5
  Hydrophobic surface: 397.333  Hydrophilic surface: 115.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.