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CHEMDIV-ZINC05200761

 MMsINC code: MMs00995173
Type: Neutral
Formula: C19H22F3N5O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C19H22F3N5O/c1-25-7-9-26(10-8-25)18(28)15-12-17-23-14(13-5-3-2-4-6-13)11-16(19(20,21)22)27(17)24-15/h2-6,12,14,16,23H,7-11H2,1H3/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.413 g/mol  logS: -3.26394  SlogP: 3.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498205  Sterimol/B1: 2.6789  Sterimol/B2: 3.8417  Sterimol/B3: 5.03484
  Sterimol/B4: 6.01582  Sterimol/L: 19.1453 
 
 Surface and Volume Properties
  Accessible surface: 623.998  Positive charged surface: 400.122  Negative charged surface: 223.875  Volume: 350.25
  Hydrophobic surface: 472.341  Hydrophilic surface: 151.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00995174
CHEMDIV-ZINC05200761