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ASINEX-ZINC00038688

 MMsINC code: MMs00062217
Type: Neutral
Formula: C9H7BrN2O2
SMILES:   Brc1cc2NC(=O)/C(=N/O)/c2cc1C
InChI:   InChI=1/C9H7BrN2O2/c1-4-2-5-7(3-6(4)10)11-9(13)8(5)12-14/h2-3,14H,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=67.0467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.071 g/mol  logS: -3.1068  SlogP: 1.88792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138515  Sterimol/B1: 2.17857  Sterimol/B2: 2.51212  Sterimol/B3: 4.08896
  Sterimol/B4: 5.43484  Sterimol/L: 11.3745 
 
 Surface and Volume Properties
  Accessible surface: 390.476  Positive charged surface: 179.067  Negative charged surface: 211.409  Volume: 186.5
  Hydrophobic surface: 224.515  Hydrophilic surface: 165.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.