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CHEMDIV-ZINC02916045

 MMsINC code: MMs00890472
Type: Neutral
Formula: C18H14BrFN4O
SMILES:   Brc1cc(ccc1F)C1n2ncnc2NC(=C1)c1cc(OC)ccc1
InChI:   InChI=1/C18H14BrFN4O/c1-25-13-4-2-3-11(7-13)16-9-17(24-18(23-16)21-10-22-24)12-5-6-15(20)14(19)8-12/h2-10,17H,1H3,(H,21,22,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=95.1694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.239 g/mol  logS: -5.96735  SlogP: 4.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108401  Sterimol/B1: 4.41113  Sterimol/B2: 4.50542  Sterimol/B3: 5.02882
  Sterimol/B4: 6.1439  Sterimol/L: 15.6067 
 
 Surface and Volume Properties
  Accessible surface: 592.53  Positive charged surface: 316.786  Negative charged surface: 275.744  Volume: 323.875
  Hydrophobic surface: 476.718  Hydrophilic surface: 115.812
 
 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.