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CHEMBRIDGE-ZINC05012707

 MMsINC code: MMs00826221
Type: Neutral
Formula: C12H10BrClN2
SMILES:   Brc1ccc(nc1)NCc1ccc(Cl)cc1
InChI:   InChI=1/C12H10BrClN2/c13-10-3-6-12(16-8-10)15-7-9-1-4-11(14)5-2-9/h1-6,8H,7H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.583 g/mol  logS: -3.82704  SlogP: 4.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085177  Sterimol/B1: 2.42062  Sterimol/B2: 3.20188  Sterimol/B3: 4.03707
  Sterimol/B4: 4.82033  Sterimol/L: 16.8434 
 
 Surface and Volume Properties
  Accessible surface: 479.361  Positive charged surface: 208.188  Negative charged surface: 271.172  Volume: 237.625
  Hydrophobic surface: 432.098  Hydrophilic surface: 47.263
 
 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


MMs00826222
CHEMBRIDGE-ZINC05012707