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PUBCHEM-ZINC00505460

 MMsINC code: MMs02694889
Type: Neutral
Formula: C15H12BrN3
SMILES:   Brc1cc(ccc1)-c1nc([nH]n1)-c1ccccc1C
InChI:   InChI=1/C15H12BrN3/c1-10-5-2-3-8-13(10)15-17-14(18-19-15)11-6-4-7-12(16)9-11/h2-9H,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=64.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.186 g/mol  logS: -6.91901  SlogP: 4.20962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00494249  Sterimol/B1: 2.09522  Sterimol/B2: 2.54819  Sterimol/B3: 3.50652
  Sterimol/B4: 6.21533  Sterimol/L: 15.2156 
 
 Surface and Volume Properties
  Accessible surface: 502.297  Positive charged surface: 233.621  Negative charged surface: 268.676  Volume: 264.125
  Hydrophobic surface: 444.054  Hydrophilic surface: 58.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.