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CHEMBRIDGE-ZINC01748007

 MMsINC code: MMs00695369
Type: Neutral
Formula: C9H9BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NCC=C
InChI:   InChI=1/C9H9BrN2O/c1-2-3-12-9(13)7-4-8(10)6-11-5-7/h2,4-6H,1,3H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=26.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.088 g/mol  logS: -1.85949  SlogP: 1.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259346  Sterimol/B1: 2.24871  Sterimol/B2: 3.18536  Sterimol/B3: 3.28608
  Sterimol/B4: 4.14223  Sterimol/L: 14.2085 
 
 Surface and Volume Properties
  Accessible surface: 415.239  Positive charged surface: 213.928  Negative charged surface: 201.311  Volume: 191.5
  Hydrophobic surface: 293.761  Hydrophilic surface: 121.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.