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PUBCHEM-ZINC00569820

 MMsINC code: MMs02706127
Type: Neutral
Formula: C12H8BrFN4
SMILES:   Brc1cc2nn(nc2cc1N)-c1ccc(F)cc1
InChI:   InChI=1/C12H8BrFN4/c13-9-5-11-12(6-10(9)15)17-18(16-11)8-3-1-7(14)2-4-8/h1-6H,15H2

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Potential Energy
Epot(MMFF94)=75.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.126 g/mol  logS: -3.98078  SlogP: 2.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.21925e-07  Sterimol/B1: 2.16597  Sterimol/B2: 2.16603  Sterimol/B3: 3.05176
  Sterimol/B4: 4.91726  Sterimol/L: 15.1128 
 
 Surface and Volume Properties
  Accessible surface: 456.58  Positive charged surface: 193.579  Negative charged surface: 263.001  Volume: 230
  Hydrophobic surface: 361.881  Hydrophilic surface: 94.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.