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PUBCHEM-ZINC02047575

 MMsINC code: MMs02865458
Type: Neutral
Formula: C16H14BrN3O
SMILES:   Brc1cc(cc(-c2[nH]c3c(c2)cc(cc3)C(N)=N)c1O)C
InChI:   InChI=1/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)

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Potential Energy
Epot(MMFF94)=64.8114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.212 g/mol  logS: -5.7252  SlogP: 3.89549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230529  Sterimol/B1: 2.22466  Sterimol/B2: 2.52996  Sterimol/B3: 3.93045
  Sterimol/B4: 7.18416  Sterimol/L: 16.2458 
 
 Surface and Volume Properties
  Accessible surface: 533.896  Positive charged surface: 262.991  Negative charged surface: 265.939  Volume: 286.875
  Hydrophobic surface: 368.984  Hydrophilic surface: 164.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02865459
PUBCHEM-ZINC02047575