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PUBCHEM-ZINC06487566

 MMsINC code: MMs03762408
Type: Ionized
Formula: C14H19F2N4O+
SMILES:   Fc1cc(F)ccc1C(O)(C([NH+](C)C)C)Cn1ncnc1
InChI:   InChI=1/C14H18F2N4O/c1-10(19(2)3)14(21,7-20-9-17-8-18-20)12-5-4-11(15)6-13(12)16/h4-6,8-10,21H,7H2,1-3H3/p+1/t10-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=50.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.329 g/mol  logS: -2.23342  SlogP: 0.555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22299  Sterimol/B1: 2.08828  Sterimol/B2: 3.51923  Sterimol/B3: 5.27769
  Sterimol/B4: 6.50496  Sterimol/L: 13.6761 
 
 Surface and Volume Properties
  Accessible surface: 481.571  Positive charged surface: 339.824  Negative charged surface: 141.747  Volume: 276.75
  Hydrophobic surface: 363.735  Hydrophilic surface: 117.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03762407
PUBCHEM-ZINC06487566