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CHEMDIV-ZINC06791645

 MMsINC code: MMs01024004
Type: Ionized
Formula: C19H20FN4O+
SMILES:   Fc1ccccc1-c1oc(nn1)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C19H19FN4O/c20-17-9-5-4-8-16(17)19-22-21-18(25-19)14-23-10-12-24(13-11-23)15-6-2-1-3-7-15/h1-9H,10-14H2/p+1

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Potential Energy
Epot(MMFF94)=99.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.394 g/mol  logS: -5.19636  SlogP: 2.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795996  Sterimol/B1: 3.33125  Sterimol/B2: 3.67188  Sterimol/B3: 4.92914
  Sterimol/B4: 5.74125  Sterimol/L: 18.6561 
 
 Surface and Volume Properties
  Accessible surface: 602.034  Positive charged surface: 379.814  Negative charged surface: 222.22  Volume: 329.125
  Hydrophobic surface: 505.928  Hydrophilic surface: 96.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01024003
CHEMDIV-ZINC06791645