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NCID-ZINC01699078

 MMsINC code: MMs02329282
Type: Tautomer
Formula: C5H11Br2N
SMILES:   BrC(CCCBr)CN
InChI:   InChI=1/C5H11Br2N/c6-3-1-2-5(7)4-8/h5H,1-4,8H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.958 g/mol  logS: -1.8725  SlogP: 2.3036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0955315  Sterimol/B1: 2.47553  Sterimol/B2: 3.17768  Sterimol/B3: 3.42567
  Sterimol/B4: 3.74458  Sterimol/L: 12.0819 
 
 Surface and Volume Properties
  Accessible surface: 366.051  Positive charged surface: 182.881  Negative charged surface: 183.17  Volume: 166.125
  Hydrophobic surface: 137.764  Hydrophilic surface: 228.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02329281
NCID-ZINC01699078