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APOLLO-ZINC04277574

 MMsINC code: MMs00057757
Type: Neutral
Formula: C7H4Br3NO2
SMILES:   Brc1c(C(O)=O)c(Br)cc(Br)c1N
InChI:   InChI=1/C7H4Br3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=44.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.826 g/mol  logS: -4.34633  SlogP: 3.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389805  Sterimol/B1: 2.65905  Sterimol/B2: 3.02159  Sterimol/B3: 3.0755
  Sterimol/B4: 6.73464  Sterimol/L: 10.9274 
 
 Surface and Volume Properties
  Accessible surface: 399.351  Positive charged surface: 96.7409  Negative charged surface: 302.61  Volume: 205.125
  Hydrophobic surface: 285.483  Hydrophilic surface: 113.868
 
 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


MMs00057758
APOLLO-ZINC04277574