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PUBCHEM-ZINC00337509

 MMsINC code: MMs02658229
Type: Neutral
Formula: C9H9BrN2
SMILES:   Brc1c2cccnc2[nH]c1CC
InChI:   InChI=1/C9H9BrN2/c1-2-7-8(10)6-4-3-5-11-9(6)12-7/h3-5H,2H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.089 g/mol  logS: -3.73181  SlogP: 2.88777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557716  Sterimol/B1: 2.1174  Sterimol/B2: 3.45156  Sterimol/B3: 3.47743
  Sterimol/B4: 4.9462  Sterimol/L: 11.7023 
 
 Surface and Volume Properties
  Accessible surface: 374.92  Positive charged surface: 214.829  Negative charged surface: 154.033  Volume: 179.5
  Hydrophobic surface: 310.409  Hydrophilic surface: 64.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.