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ASINEX-ZINC04945685

 MMsINC code: MMs00410722
Type: Neutral
Formula: C12H13FN3+
SMILES:   Fc1ccccc1-c1n[nH]c2c1C[NH2+]CC2
InChI:   InChI=1/C12H12FN3/c13-10-4-2-1-3-8(10)12-9-7-14-6-5-11(9)15-16-12/h1-4,14H,5-7H2,(H,15,16)/p+1

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Potential Energy
Epot(MMFF94)=35.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.255 g/mol  logS: -2.56398  SlogP: 1.10167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656553  Sterimol/B1: 2.48782  Sterimol/B2: 3.51322  Sterimol/B3: 3.69267
  Sterimol/B4: 4.47691  Sterimol/L: 13.0044 
 
 Surface and Volume Properties
  Accessible surface: 417.955  Positive charged surface: 298.115  Negative charged surface: 119.84  Volume: 208.875
  Hydrophobic surface: 296.56  Hydrophilic surface: 121.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00410723
ASINEX-ZINC04945685