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NCID-ZINC01670180

 MMsINC code: MMs02306258
Type: Neutral
Formula: C9H13BrN2O2
SMILES:   BrC=1C(=O)NC(=O)NC=1CCCCC
InChI:   InChI=1/C9H13BrN2O2/c1-2-3-4-5-6-7(10)8(13)12-9(14)11-6/h2-5H2,1H3,(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-3.95724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.119 g/mol  logS: -3.62572  SlogP: 2.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675485  Sterimol/B1: 2.78025  Sterimol/B2: 3.43993  Sterimol/B3: 4.05202
  Sterimol/B4: 5.08909  Sterimol/L: 13.2059 
 
 Surface and Volume Properties
  Accessible surface: 423.551  Positive charged surface: 234.798  Negative charged surface: 188.753  Volume: 205.625
  Hydrophobic surface: 253.521  Hydrophilic surface: 170.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.