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PUBCHEM-ZINC04631313

 MMsINC code: MMs03143403
Type: Neutral
Formula: C18H14BrN3O2
SMILES:   Brc1cc(cc(OC)c1O)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C18H14BrN3O2/c1-10-3-4-14-15(5-10)22-18(21-14)12(9-20)6-11-7-13(19)17(23)16(8-11)24-2/h3-8,23H,1-2H3,(H,21,22)/b12-6+

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Potential Energy
Epot(MMFF94)=95.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.233 g/mol  logS: -5.52338  SlogP: 4.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169718  Sterimol/B1: 2.922  Sterimol/B2: 3.14295  Sterimol/B3: 4.78167
  Sterimol/B4: 5.79477  Sterimol/L: 17.5602 
 
 Surface and Volume Properties
  Accessible surface: 593.818  Positive charged surface: 326.458  Negative charged surface: 267.36  Volume: 318.875
  Hydrophobic surface: 461.527  Hydrophilic surface: 132.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.