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IBS-ZINC00531105

 MMsINC code: MMs01747797
Type: Neutral
Formula: C15H10BrClN2O
SMILES:   Brc1cc(-c2n[nH]c(c2)-c2ccccc2Cl)c(O)cc1
InChI:   InChI=1/C15H10BrClN2O/c16-9-5-6-15(20)11(7-9)14-8-13(18-19-14)10-3-1-2-4-12(10)17/h1-8,20H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.615 g/mol  logS: -6.07401  SlogP: 4.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019929  Sterimol/B1: 2.18566  Sterimol/B2: 3.69756  Sterimol/B3: 4.14528
  Sterimol/B4: 6.04669  Sterimol/L: 15.3578 
 
 Surface and Volume Properties
  Accessible surface: 521.978  Positive charged surface: 210.659  Negative charged surface: 311.318  Volume: 275.375
  Hydrophobic surface: 433.089  Hydrophilic surface: 88.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.