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PUBCHEM-ZINC06506259

 MMsINC code: MMs03775305
Type: Ionized
Formula: C19H18F3N4O2+
SMILES:   Fc1c(F)c(F)ccc1NC(=O)C([NH+](CC1=NC(=O)c2c(N1)cccc2)C)C
InChI:   InChI=1/C19H17F3N4O2/c1-10(18(27)24-14-8-7-12(20)16(21)17(14)22)26(2)9-15-23-13-6-4-3-5-11(13)19(28)25-15/h3-8,10H,9H2,1-2H3,(H,24,27)(H,23,25,28)/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.373 g/mol  logS: -5.27353  SlogP: 1.61  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814472  Sterimol/B1: 2.8326  Sterimol/B2: 3.0056  Sterimol/B3: 5.48378
  Sterimol/B4: 8.5258  Sterimol/L: 17.4161 
 
 Surface and Volume Properties
  Accessible surface: 627.993  Positive charged surface: 360.535  Negative charged surface: 267.458  Volume: 342.625
  Hydrophobic surface: 491.311  Hydrophilic surface: 136.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03775304
PUBCHEM-ZINC06506259