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CHEMBRIDGE-ZINC02989803

MMsINC code: MMs00746868

Type: Neutral
Formula: C9H11BrN2O2
SMILES:   Brc1cc(cnc1)C(=O)NCCOC
InChI:   InChI=1/C9H11BrN2O2/c1-14-3-2-12-9(13)7-4-8(10)6-11-5-7/h4-6H,2-3H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=39.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.103 g/mol  logS: -1.5059  SlogP: 1.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288957  Sterimol/B1: 2.31997  Sterimol/B2: 2.52265  Sterimol/B3: 3.31244
  Sterimol/B4: 5.26399  Sterimol/L: 14.8314 
 
 Surface and Volume Properties
  Accessible surface: 440.489  Positive charged surface: 284.553  Negative charged surface: 155.936  Volume: 204.75
  Hydrophobic surface: 374.463  Hydrophilic surface: 66.026
 
 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.