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IBS-ZINC02330635

 MMsINC code: MMs01834326
Type: Neutral
Formula: C14H11BrN4O2
SMILES:   Brc1cc(\C=C\2/N3NC(=C)C(=NC3=NC/2=O)C)c(O)cc1
InChI:   InChI=1/C14H11BrN4O2/c1-7-8(2)18-19-11(13(21)17-14(19)16-7)6-9-5-10(15)3-4-12(9)20/h3-6,18,20H,2H2,1H3/b11-6+

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Potential Energy
Epot(MMFF94)=104.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.172 g/mol  logS: -4.2531  SlogP: 2.1866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435009  Sterimol/B1: 2.60447  Sterimol/B2: 4.21259  Sterimol/B3: 4.27658
  Sterimol/B4: 5.05869  Sterimol/L: 15.0735 
 
 Surface and Volume Properties
  Accessible surface: 517.824  Positive charged surface: 244.693  Negative charged surface: 273.131  Volume: 272.625
  Hydrophobic surface: 325.932  Hydrophilic surface: 191.892
 
 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.