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PUBCHEM-ZINC03676783

 MMsINC code: MMs03038958
Type: Neutral
Formula: C10H9BrIN3
SMILES:   Ic1c([nH]nc1N)-c1cc(ccc1Br)C
InChI:   InChI=1/C10H9BrIN3/c1-5-2-3-7(11)6(4-5)9-8(12)10(13)15-14-9/h2-4H,1H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=37.5906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.011 g/mol  logS: -4.80407  SlogP: 3.33442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847484  Sterimol/B1: 2.27351  Sterimol/B2: 3.78711  Sterimol/B3: 3.97179
  Sterimol/B4: 6.36581  Sterimol/L: 12.6078 
 
 Surface and Volume Properties
  Accessible surface: 441.947  Positive charged surface: 198.213  Negative charged surface: 243.734  Volume: 231
  Hydrophobic surface: 314.98  Hydrophilic surface: 126.967
 
 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.