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IBS-ZINC04679851

 MMsINC code: MMs01888665
Type: Neutral
Formula: C12H9Br2N3O2
SMILES:   Brc1cc(oc1Br)\C=N/NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C12H9Br2N3O2/c1-7-2-3-8(5-15-7)12(18)17-16-6-9-4-10(13)11(14)19-9/h2-6H,1H3,(H,17,18)/b16-6-

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Potential Energy
Epot(MMFF94)=70.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.031 g/mol  logS: -4.83701  SlogP: 3.27192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00638193  Sterimol/B1: 2.29469  Sterimol/B2: 2.72397  Sterimol/B3: 4.00446
  Sterimol/B4: 6.51614  Sterimol/L: 14.8472 
 
 Surface and Volume Properties
  Accessible surface: 516.159  Positive charged surface: 223.501  Negative charged surface: 292.658  Volume: 267.75
  Hydrophobic surface: 417.157  Hydrophilic surface: 99.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.