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IBS-ZINC00550606

 MMsINC code: MMs01753961
Type: Neutral
Formula: C12H8BrClN2O
SMILES:   Brc1ccccc1C(=O)Nc1ncccc1Cl
InChI:   InChI=1/C12H8BrClN2O/c13-9-5-2-1-4-8(9)12(17)16-11-10(14)6-3-7-15-11/h1-7H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=69.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.566 g/mol  logS: -4.23267  SlogP: 3.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.65452e-07  Sterimol/B1: 2.16385  Sterimol/B2: 2.16815  Sterimol/B3: 3.55934
  Sterimol/B4: 6.60346  Sterimol/L: 14.1529 
 
 Surface and Volume Properties
  Accessible surface: 458.765  Positive charged surface: 195.674  Negative charged surface: 263.091  Volume: 237.25
  Hydrophobic surface: 425.537  Hydrophilic surface: 33.228
 
 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.