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PUBCHEM-ZINC06420873

 MMsINC code: MMs03722961
Type: Neutral
Formula: C16H13BrN4
SMILES:   Brc1ccc(cc1)-c1[nH]ncc1N=Nc1cc(ccc1)C
InChI:   InChI=1/C16H13BrN4/c1-11-3-2-4-14(9-11)19-20-15-10-18-21-16(15)12-5-7-13(17)8-6-12/h2-10H,1H3,(H,18,21)/b20-19+

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Potential Energy
Epot(MMFF94)=67.5566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.212 g/mol  logS: -5.67321  SlogP: 5.56302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272938  Sterimol/B1: 2.80094  Sterimol/B2: 3.14398  Sterimol/B3: 5.56967
  Sterimol/B4: 6.22529  Sterimol/L: 15.3579 
 
 Surface and Volume Properties
  Accessible surface: 554.935  Positive charged surface: 274.205  Negative charged surface: 280.73  Volume: 291.125
  Hydrophobic surface: 494.413  Hydrophilic surface: 60.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.