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ENAMINE-ZINC00045532

 MMsINC code: MMs01222488
Type: Neutral
Formula: C13H17FN3+
SMILES:   Fc1ccc(cc1)\C=N\NC1=[NH+]CCCCC1
InChI:   InChI=1/C13H16FN3/c14-12-7-5-11(6-8-12)10-16-17-13-4-2-1-3-9-15-13/h5-8,10H,1-4,9H2,(H,15,17)/p+1/b16-10+

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Potential Energy
Epot(MMFF94)=36.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.298 g/mol  logS: -2.77168  SlogP: 0.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330691  Sterimol/B1: 3.01417  Sterimol/B2: 3.05574  Sterimol/B3: 3.09704
  Sterimol/B4: 4.89416  Sterimol/L: 15.3151 
 
 Surface and Volume Properties
  Accessible surface: 483.034  Positive charged surface: 335.673  Negative charged surface: 147.361  Volume: 235.375
  Hydrophobic surface: 411.865  Hydrophilic surface: 71.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01222489
ENAMINE-ZINC00045532