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NCID-ZINC04759168

 MMsINC code: MMs02401215
Type: Neutral
Formula: C14H14FN4+
SMILES:   Fc1ccc(cc1)\C(=N\NC(=[NH2+])N)\c1ccccc1
InChI:   InChI=1/C14H13FN4/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,(H4,16,17,19)/p+1/b18-13+

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Potential Energy
Epot(MMFF94)=14.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.292 g/mol  logS: -4.25551  SlogP: 0.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106857  Sterimol/B1: 3.36639  Sterimol/B2: 3.45987  Sterimol/B3: 3.62272
  Sterimol/B4: 8.3794  Sterimol/L: 13.3024 
 
 Surface and Volume Properties
  Accessible surface: 492.402  Positive charged surface: 300.474  Negative charged surface: 191.928  Volume: 247.625
  Hydrophobic surface: 346.904  Hydrophilic surface: 145.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02401216
NCID-ZINC04759168