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PUBCHEM-ZINC03086290

 MMsINC code: MMs02991784
Type: Neutral
Formula: C9H7Br2N
SMILES:   BrC(C(Br)C#N)c1ccccc1
InChI:   InChI=1/C9H7Br2N/c10-8(6-12)9(11)7-4-2-1-3-5-7/h1-5,8-9H/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.97 g/mol  logS: -3.92287  SlogP: 3.92508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120166  Sterimol/B1: 3.58458  Sterimol/B2: 3.8804  Sterimol/B3: 4.16923
  Sterimol/B4: 4.51304  Sterimol/L: 12.0099 
 
 Surface and Volume Properties
  Accessible surface: 393.048  Positive charged surface: 125.291  Negative charged surface: 267.757  Volume: 199.25
  Hydrophobic surface: 182.161  Hydrophilic surface: 210.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.