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NCID-ZINC01563054

 MMsINC code: MMs02224878
Type: Neutral
Formula: C9H13BrN2O2
SMILES:   BrC(C(=O)N1CCCC1C(=O)NC)=C
InChI:   InChI=1/C9H13BrN2O2/c1-6(10)9(14)12-5-3-4-7(12)8(13)11-2/h7H,1,3-5H2,2H3,(H,11,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.119 g/mol  logS: -2.03738  SlogP: 0.7409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741903  Sterimol/B1: 2.57911  Sterimol/B2: 3.26012  Sterimol/B3: 3.52682
  Sterimol/B4: 6.17643  Sterimol/L: 12.2739 
 
 Surface and Volume Properties
  Accessible surface: 413.147  Positive charged surface: 258.468  Negative charged surface: 154.679  Volume: 204.5
  Hydrophobic surface: 317.565  Hydrophilic surface: 95.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.