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AURORAFEINCHEMIE-ZINC04072786

 MMsINC code: MMs00466211
Type: Neutral
Formula: C3H7Br2N
SMILES:   BrCCNCBr
InChI:   InChI=1/C3H7Br2N/c4-1-2-6-3-5/h6H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.70103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.904 g/mol  logS: -1.25004  SlogP: 1.3233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160012  Sterimol/B1: 2.61709  Sterimol/B2: 2.773  Sterimol/B3: 3.13047
  Sterimol/B4: 3.51454  Sterimol/L: 10.3151 
 
 Surface and Volume Properties
  Accessible surface: 318.328  Positive charged surface: 125.26  Negative charged surface: 193.068  Volume: 133.375
  Hydrophobic surface: 101.873  Hydrophilic surface: 216.455
 
 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


MMs00466212
AURORAFEINCHEMIE-ZINC04072786