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PUBCHEM-ZINC02784666

 MMsINC code: MMs02925540
Type: Neutral
Formula: C14H11BrF2N4
SMILES:   Brc1ccc(cc1)C1Nc2n(ncc2C#N)C(C1)C(F)F
InChI:   InChI=1/C14H11BrF2N4/c15-10-3-1-8(2-4-10)11-5-12(13(16)17)21-14(20-11)9(6-18)7-19-21/h1-4,7,11-13,20H,5H2/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=95.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.17 g/mol  logS: -3.91059  SlogP: 4.49128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106742  Sterimol/B1: 2.15461  Sterimol/B2: 4.18595  Sterimol/B3: 4.29963
  Sterimol/B4: 6.84188  Sterimol/L: 15.0221 
 
 Surface and Volume Properties
  Accessible surface: 509.752  Positive charged surface: 237.315  Negative charged surface: 272.437  Volume: 269.125
  Hydrophobic surface: 345.832  Hydrophilic surface: 163.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.