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NCID-ZINC01615416

 MMsINC code: MMs02265084
Type: Neutral
Formula: C7H4BrClN2O
SMILES:   Brc1cc2oc(nc2cc1Cl)N
InChI:   InChI=1/C7H4BrClN2O/c8-3-1-6-5(2-4(3)9)11-7(10)12-6/h1-2H,(H2,10,11)

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Potential Energy
Epot(MMFF94)=7.98027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.479 g/mol  logS: -4.16219  SlogP: 2.8259  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85616e-07  Sterimol/B1: 2.16525  Sterimol/B2: 2.16675  Sterimol/B3: 2.56499
  Sterimol/B4: 5.34845  Sterimol/L: 11.6036 
 
 Surface and Volume Properties
  Accessible surface: 359.183  Positive charged surface: 143.756  Negative charged surface: 215.427  Volume: 166.375
  Hydrophobic surface: 232.017  Hydrophilic surface: 127.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.