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IBS-ZINC01088286

 MMsINC code: MMs01760892
Type: Neutral
Formula: C13H9Br2N3O2
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)c2cccnc2)c1O
InChI:   InChI=1/C13H9Br2N3O2/c14-10-4-9(12(19)11(15)5-10)7-17-18-13(20)8-2-1-3-16-6-8/h1-7,19H,(H,18,20)/b17-7+

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Potential Energy
Epot(MMFF94)=88.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.042 g/mol  logS: -4.09884  SlogP: 3.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00135482  Sterimol/B1: 2.21671  Sterimol/B2: 2.27346  Sterimol/B3: 4.64742
  Sterimol/B4: 5.12204  Sterimol/L: 17.0653 
 
 Surface and Volume Properties
  Accessible surface: 537.714  Positive charged surface: 243.151  Negative charged surface: 294.563  Volume: 279.5
  Hydrophobic surface: 428.926  Hydrophilic surface: 108.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.