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NCID-ZINC01557965

 MMsINC code: MMs02221050
Type: Neutral
Formula: C10H12Br2ClN
SMILES:   BrCCN(CCBr)c1ccc(Cl)cc1
InChI:   InChI=1/C10H12Br2ClN/c11-5-7-14(8-6-12)10-3-1-9(13)2-4-10/h1-4H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.474 g/mol  logS: -4.23364  SlogP: 3.9362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12392  Sterimol/B1: 2.55707  Sterimol/B2: 3.40343  Sterimol/B3: 4.74277
  Sterimol/B4: 6.99408  Sterimol/L: 12.0823 
 
 Surface and Volume Properties
  Accessible surface: 471.362  Positive charged surface: 161.81  Negative charged surface: 309.552  Volume: 247.375
  Hydrophobic surface: 276.938  Hydrophilic surface: 194.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.