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PUBCHEM-ZINC06394233

 MMsINC code: MMs03704821
Type: Neutral
Formula: C18H16F4N4O
SMILES:   Fc1cc(ccc1)C1n2nc(nc2NC=2C1C(=O)CC(C=2)(C)C)C(F)(F)F
InChI:   InChI=1/C18H16F4N4O/c1-17(2)7-11-13(12(27)8-17)14(9-4-3-5-10(19)6-9)26-16(23-11)24-15(25-26)18(20,21)22/h3-7,13-14H,8H2,1-2H3,(H,23,24,25)/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.345 g/mol  logS: -4.978  SlogP: 4.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213178  Sterimol/B1: 2.86321  Sterimol/B2: 3.87429  Sterimol/B3: 6.07467
  Sterimol/B4: 6.71651  Sterimol/L: 13.7177 
 
 Surface and Volume Properties
  Accessible surface: 539.143  Positive charged surface: 250.701  Negative charged surface: 288.442  Volume: 311.75
  Hydrophobic surface: 284.891  Hydrophilic surface: 254.252
 
 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: no related molecules available.