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MAYBRIDGE-ZINC00144829

 MMsINC code: MMs02140353
Type: Neutral
Formula: C12H15N4S+
SMILES:   S(Cc1ccc(cc1)C#N)C=1NC[NH+](CN=1)C
InChI:   InChI=1/C12H14N4S/c1-16-8-14-12(15-9-16)17-7-11-4-2-10(6-13)3-5-11/h2-5H,7-9H2,1H3,(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-51.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -2.45789  SlogP: 0.446784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538787  Sterimol/B1: 2.96102  Sterimol/B2: 3.11641  Sterimol/B3: 3.64788
  Sterimol/B4: 3.90471  Sterimol/L: 17.3733 
 
 Surface and Volume Properties
  Accessible surface: 491.303  Positive charged surface: 340.038  Negative charged surface: 151.264  Volume: 242.875
  Hydrophobic surface: 285.931  Hydrophilic surface: 205.372
 
 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


MMs02140354
MAYBRIDGE-ZINC00144829