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PUBCHEM-ZINC00969864

 MMsINC code: MMs02746390
Type: Neutral
Formula: C17H15BrN2O
SMILES:   Brc1cc2C3N(N=C(C3)c3ccccc3)C(Oc2cc1)C
InChI:   InChI=1/C17H15BrN2O/c1-11-20-16(14-9-13(18)7-8-17(14)21-11)10-15(19-20)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3/t11-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.224 g/mol  logS: -4.85364  SlogP: 4.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624252  Sterimol/B1: 2.22494  Sterimol/B2: 2.97742  Sterimol/B3: 3.78038
  Sterimol/B4: 9.82923  Sterimol/L: 14.7436 
 
 Surface and Volume Properties
  Accessible surface: 535.639  Positive charged surface: 281.536  Negative charged surface: 254.103  Volume: 293
  Hydrophobic surface: 492.254  Hydrophilic surface: 43.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.