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PUBCHEM-ZINC03676762

 MMsINC code: MMs03038947
Type: Neutral
Formula: C9H7BrIN3
SMILES:   Ic1c([nH]nc1N)-c1ccccc1Br
InChI:   InChI=1/C9H7BrIN3/c10-6-4-2-1-3-5(6)8-7(11)9(12)14-13-8/h1-4H,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.984 g/mol  logS: -4.33015  SlogP: 3.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860489  Sterimol/B1: 2.5953  Sterimol/B2: 3.50589  Sterimol/B3: 4.06219
  Sterimol/B4: 5.52638  Sterimol/L: 12.3267 
 
 Surface and Volume Properties
  Accessible surface: 415.619  Positive charged surface: 174.872  Negative charged surface: 240.748  Volume: 213
  Hydrophobic surface: 287.7  Hydrophilic surface: 127.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.