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NIH-ZINC04388467

 MMsINC code: MMs02534991
Type: Neutral
Formula: C17H17F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)C2CCCN(C2)c2ncccn2)ccc1
InChI:   InChI=1/C17H17F3N4O/c18-17(19,20)13-5-1-6-14(10-13)23-15(25)12-4-2-9-24(11-12)16-21-7-3-8-22-16/h1,3,5-8,10,12H,2,4,9,11H2,(H,23,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.344 g/mol  logS: -4.17873  SlogP: 3.662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261347  Sterimol/B1: 2.52936  Sterimol/B2: 2.86391  Sterimol/B3: 3.03082
  Sterimol/B4: 7.79976  Sterimol/L: 17.3021 
 
 Surface and Volume Properties
  Accessible surface: 572.346  Positive charged surface: 351.807  Negative charged surface: 220.539  Volume: 304.125
  Hydrophobic surface: 410.102  Hydrophilic surface: 162.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.