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PUBCHEM-ZINC01755699

 MMsINC code: MMs02820074
Type: Neutral
Formula: C9H7BrN2
SMILES:   Brc1cc(-n2ccnc2)ccc1
InChI:   InChI=1/C9H7BrN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.073 g/mol  logS: -2.79736  SlogP: 2.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3968e-06  Sterimol/B1: 2.16304  Sterimol/B2: 2.16896  Sterimol/B3: 2.53451
  Sterimol/B4: 6.22807  Sterimol/L: 11.2303 
 
 Surface and Volume Properties
  Accessible surface: 366.471  Positive charged surface: 165.486  Negative charged surface: 200.985  Volume: 177.625
  Hydrophobic surface: 329.198  Hydrophilic surface: 37.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.